REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xry_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDDAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDM TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTcGYAcSDH ASWHNAGYPA AMPFESKFND DATA SEQUENCE YNPRIHTTQD TLANSDPTGS HAKKFTQLGL AYAIEMGSAT G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.170 55.300 -0.217 0.000 0.988 1 M CB 0.000 32.440 32.600 -0.267 0.000 1.302 2 P HA 0.509 nan 4.420 nan 0.000 0.275 2 P C -2.712 174.663 177.300 0.125 0.000 1.228 2 P CA -0.668 62.425 63.100 -0.011 0.000 0.786 2 P CB -0.160 31.521 31.700 -0.031 0.000 0.927 3 P HA 0.189 nan 4.420 nan 0.000 0.274 3 P C -0.267 177.115 177.300 0.136 0.000 1.231 3 P CA -0.358 62.815 63.100 0.122 0.000 0.790 3 P CB 0.607 32.345 31.700 0.064 0.000 0.951 4 I N 2.538 123.177 120.570 0.116 0.000 2.517 4 I HA 0.040 4.211 4.170 0.002 0.000 0.285 4 I C 1.648 177.805 176.117 0.066 0.000 1.106 4 I CA 1.148 62.508 61.300 0.100 0.000 1.402 4 I CB -0.084 37.915 38.000 -0.002 0.000 1.399 4 I HN 0.513 nan 8.210 nan 0.000 0.535 5 T N 0.741 115.347 114.554 0.086 0.000 3.131 5 T HA 0.100 4.451 4.350 0.002 0.000 0.283 5 T C 0.819 175.548 174.700 0.047 0.000 0.906 5 T CA -0.310 61.821 62.100 0.051 0.000 0.882 5 T CB 0.182 69.072 68.868 0.035 0.000 1.208 5 T HN 0.391 nan 8.240 nan 0.000 0.561 6 Q N 1.327 121.169 119.800 0.070 0.000 2.225 6 Q HA 0.316 4.657 4.340 0.002 0.000 0.222 6 Q C 1.161 177.171 176.000 0.017 0.000 0.887 6 Q CA 0.051 55.856 55.803 0.004 0.000 0.958 6 Q CB 0.438 29.145 28.738 -0.051 0.000 1.058 6 Q HN 0.558 nan 8.270 nan 0.000 0.459 7 Q N 1.013 120.884 119.800 0.118 0.000 2.133 7 Q HA -0.202 4.139 4.340 0.002 0.000 0.208 7 Q C 2.036 178.058 176.000 0.036 0.000 0.991 7 Q CA 2.219 58.134 55.803 0.187 0.000 0.867 7 Q CB -0.440 28.367 28.738 0.116 0.000 0.911 7 Q HN 0.516 nan 8.270 nan 0.000 0.417 8 A N -0.194 122.608 122.820 -0.029 0.000 1.908 8 A HA -0.240 4.081 4.320 0.002 0.000 0.218 8 A C 2.238 179.711 177.584 -0.184 0.000 1.181 8 A CA 2.129 54.121 52.037 -0.075 0.000 0.627 8 A CB -0.945 18.016 19.000 -0.065 0.000 0.818 8 A HN 0.428 nan 8.150 nan 0.000 0.445 9 T N -0.704 113.665 114.554 -0.309 0.000 2.809 9 T HA -0.035 4.316 4.350 0.002 0.000 0.260 9 T C 1.922 176.189 174.700 -0.721 0.000 1.039 9 T CA 1.280 62.980 62.100 -0.666 0.000 1.141 9 T CB -0.443 67.939 68.868 -0.811 0.000 0.869 9 T HN 0.144 nan 8.240 nan 0.000 0.437 10 V N 2.760 122.376 119.914 -0.498 0.000 2.255 10 V HA -0.218 3.903 4.120 0.002 0.000 0.247 10 V C 3.056 178.967 176.094 -0.305 0.000 1.051 10 V CA 2.327 64.330 62.300 -0.495 0.000 1.018 10 V CB -1.566 29.744 31.823 -0.856 0.000 0.641 10 V HN 0.726 nan 8.190 nan 0.000 0.445 11 T N -1.220 113.237 114.554 -0.161 0.000 2.929 11 T HA -0.067 4.284 4.350 0.002 0.000 0.271 11 T C 1.750 176.441 174.700 -0.015 0.000 1.085 11 T CA 1.389 63.471 62.100 -0.029 0.000 1.125 11 T CB -0.315 68.583 68.868 0.050 0.000 0.874 11 T HN 0.489 nan 8.240 nan 0.000 0.494 12 A N 0.270 123.056 122.820 -0.057 0.000 1.935 12 A HA 0.221 4.542 4.320 0.002 0.000 0.214 12 A C 1.972 179.712 177.584 0.261 0.000 1.178 12 A CA 0.493 52.567 52.037 0.061 0.000 0.640 12 A CB -0.720 18.296 19.000 0.027 0.000 0.825 12 A HN 0.639 nan 8.150 nan 0.000 0.447 13 W N -1.128 120.125 121.300 -0.078 0.000 2.704 13 W HA 0.227 4.887 4.660 0.000 0.000 0.266 13 W C 1.604 178.068 176.519 -0.092 0.000 1.266 13 W CA -0.399 56.893 57.345 -0.090 0.000 1.377 13 W CB -1.086 28.297 29.460 -0.128 0.000 1.082 13 W HN 0.255 nan 8.180 nan 0.000 0.608 14 L N 1.381 122.667 121.223 0.106 0.000 2.043 14 L HA -0.160 4.181 4.340 0.002 0.000 0.212 14 L C -0.560 176.332 176.870 0.037 0.000 1.075 14 L CA 2.247 57.104 54.840 0.028 0.000 0.752 14 L CB -1.955 40.086 42.059 -0.031 0.000 0.891 14 L HN -0.195 nan 8.230 nan 0.000 0.432 15 P HA -0.143 nan 4.420 nan 0.000 0.225 15 P C 1.235 178.552 177.300 0.029 0.000 1.148 15 P CA 1.000 64.122 63.100 0.037 0.000 0.779 15 P CB -0.029 31.696 31.700 0.042 0.000 0.780 16 Q N -1.012 118.807 119.800 0.032 0.000 2.435 16 Q HA 0.025 4.366 4.340 0.002 0.000 0.207 16 Q C 0.178 176.172 176.000 -0.010 0.000 0.956 16 Q CA 0.173 55.975 55.803 -0.001 0.000 0.917 16 Q CB -0.053 28.664 28.738 -0.036 0.000 0.997 16 Q HN 0.108 nan 8.270 nan 0.000 0.497 17 V N 2.533 122.449 119.914 0.003 0.000 2.485 17 V HA -0.044 4.077 4.120 0.002 0.000 0.287 17 V C -0.066 176.032 176.094 0.007 0.000 1.022 17 V CA 0.220 62.522 62.300 0.003 0.000 1.067 17 V CB 0.640 32.470 31.823 0.011 0.000 0.967 17 V HN 0.105 nan 8.190 nan 0.000 0.479 18 D N 4.209 124.613 120.400 0.007 0.000 2.414 18 D HA 0.513 5.154 4.640 0.002 0.000 0.232 18 D C 0.757 177.072 176.300 0.024 0.000 1.070 18 D CA -0.091 53.916 54.000 0.013 0.000 0.839 18 D CB 1.947 42.752 40.800 0.007 0.000 1.079 18 D HN 0.494 nan 8.370 nan 0.000 0.521 19 A N 2.861 125.697 122.820 0.028 0.000 2.019 19 A HA -0.128 4.193 4.320 0.002 0.000 0.219 19 A C 2.103 179.711 177.584 0.039 0.000 1.164 19 A CA 1.352 53.411 52.037 0.037 0.000 0.644 19 A CB -0.161 18.861 19.000 0.037 0.000 0.805 19 A HN 0.533 nan 8.150 nan 0.000 0.449 20 S N -0.571 115.148 115.700 0.033 0.000 2.402 20 S HA -0.122 4.349 4.470 0.002 0.000 0.229 20 S C 2.119 176.745 174.600 0.043 0.000 1.021 20 S CA 1.063 59.283 58.200 0.034 0.000 0.974 20 S CB -0.206 63.011 63.200 0.027 0.000 0.800 20 S HN 0.593 nan 8.310 nan 0.000 0.484 21 Q N 0.887 120.712 119.800 0.041 0.000 2.079 21 Q HA 0.026 4.367 4.340 0.002 0.000 0.200 21 Q C 2.194 178.237 176.000 0.071 0.000 0.974 21 Q CA 1.024 56.858 55.803 0.052 0.000 0.840 21 Q CB -0.480 28.280 28.738 0.036 0.000 0.898 21 Q HN 0.544 nan 8.270 nan 0.000 0.430 22 I N 0.978 121.587 120.570 0.065 0.000 2.127 22 I HA -0.286 3.885 4.170 0.002 0.000 0.241 22 I C 2.461 178.626 176.117 0.079 0.000 1.075 22 I CA 1.849 63.196 61.300 0.077 0.000 1.334 22 I CB -0.734 37.307 38.000 0.068 0.000 1.040 22 I HN 0.281 nan 8.210 nan 0.000 0.405 23 T N -1.318 113.275 114.554 0.064 0.000 2.915 23 T HA -0.058 4.293 4.350 0.002 0.000 0.269 23 T C 1.958 176.695 174.700 0.061 0.000 1.071 23 T CA 1.004 63.139 62.100 0.057 0.000 1.132 23 T CB -1.022 67.874 68.868 0.046 0.000 0.878 23 T HN 0.449 nan 8.240 nan 0.000 0.479 24 G N 1.394 110.237 108.800 0.072 0.000 2.418 24 G HA2 -0.165 3.796 3.960 0.002 0.000 0.217 24 G HA3 -0.165 3.796 3.960 0.002 0.000 0.217 24 G C 1.691 176.663 174.900 0.120 0.000 1.158 24 G CA 1.318 46.469 45.100 0.085 0.000 0.771 24 G HN 0.525 nan 8.290 nan 0.000 0.545 25 T N 1.308 115.955 114.554 0.156 0.000 2.777 25 T HA -0.012 4.339 4.350 0.002 0.000 0.266 25 T C 2.401 177.179 174.700 0.129 0.000 1.040 25 T CA 0.895 63.133 62.100 0.229 0.000 1.141 25 T CB -0.137 68.888 68.868 0.261 0.000 0.868 25 T HN 0.236 nan 8.240 nan 0.000 0.444 26 I N 1.999 122.624 120.570 0.090 0.000 2.179 26 I HA -0.213 3.958 4.170 0.002 0.000 0.242 26 I C 2.848 178.973 176.117 0.013 0.000 1.088 26 I CA 1.532 62.862 61.300 0.050 0.000 1.357 26 I CB -0.528 37.500 38.000 0.047 0.000 1.051 26 I HN 0.333 nan 8.210 nan 0.000 0.409 27 S N -0.214 115.493 115.700 0.012 0.000 2.399 27 S HA -0.153 4.318 4.470 0.002 0.000 0.231 27 S C 2.062 176.620 174.600 -0.069 0.000 1.022 27 S CA 1.494 59.684 58.200 -0.016 0.000 0.983 27 S CB -0.500 62.697 63.200 -0.005 0.000 0.803 27 S HN 0.330 nan 8.310 nan 0.000 0.480 28 S N 2.126 117.770 115.700 -0.094 0.000 2.355 28 S HA 0.148 4.619 4.470 0.002 0.000 0.222 28 S C 1.819 176.213 174.600 -0.344 0.000 1.031 28 S CA 1.270 59.311 58.200 -0.266 0.000 0.993 28 S CB -0.573 62.435 63.200 -0.320 0.000 0.859 28 S HN 0.450 nan 8.310 nan 0.000 0.453 29 L N 1.550 122.638 121.223 -0.226 0.000 2.083 29 L HA -0.145 4.196 4.340 0.002 0.000 0.209 29 L C 2.600 179.523 176.870 0.089 0.000 1.083 29 L CA 1.503 56.318 54.840 -0.042 0.000 0.752 29 L CB -0.636 41.404 42.059 -0.032 0.000 0.899 29 L HN 0.503 nan 8.230 nan 0.000 0.433 30 E N -0.693 119.512 120.200 0.008 0.000 2.516 30 E HA -0.109 4.242 4.350 0.002 0.000 0.199 30 E C 1.717 178.312 176.600 -0.008 0.000 1.069 30 E CA 0.862 57.275 56.400 0.021 0.000 0.876 30 E CB -0.007 29.696 29.700 0.005 0.000 0.843 30 E HN 0.317 nan 8.360 nan 0.000 0.530 31 S N 0.263 115.910 115.700 -0.088 0.000 2.428 31 S HA 0.043 4.514 4.470 0.002 0.000 0.230 31 S C 0.191 174.655 174.600 -0.227 0.000 1.014 31 S CA 0.206 58.285 58.200 -0.201 0.000 0.957 31 S CB -0.236 62.750 63.200 -0.356 0.000 0.784 31 S HN 0.220 nan 8.310 nan 0.000 0.499 32 F N 2.415 122.284 119.950 -0.135 0.000 2.484 32 F HA 0.108 4.635 4.527 0.001 0.000 0.360 32 F C 1.979 177.748 175.800 -0.051 0.000 1.101 32 F CA -0.123 57.821 58.000 -0.093 0.000 1.251 32 F CB 0.106 39.050 39.000 -0.093 0.000 1.132 32 F HN -0.061 nan 8.300 nan 0.000 0.570 33 T N 1.485 116.111 114.554 0.120 0.000 2.653 33 T HA -0.223 4.128 4.350 0.002 0.000 0.268 33 T C 0.239 174.991 174.700 0.086 0.000 1.035 33 T CA 2.092 64.235 62.100 0.071 0.000 1.154 33 T CB -0.583 68.318 68.868 0.056 0.000 0.862 33 T HN 0.774 nan 8.240 nan 0.000 0.441 34 N N -0.840 117.935 118.700 0.125 0.000 3.046 34 N HA 0.355 5.096 4.740 0.002 0.000 0.243 34 N C -1.184 174.395 175.510 0.115 0.000 1.452 34 N CA -1.065 52.049 53.050 0.106 0.000 0.882 34 N CB 1.039 39.569 38.487 0.072 0.000 1.425 34 N HN -0.078 nan 8.380 nan 0.000 0.517 35 R N -0.366 120.196 120.500 0.102 0.000 2.727 35 R HA 0.286 4.627 4.340 0.002 0.000 0.410 35 R C -0.812 175.569 176.300 0.134 0.000 1.101 35 R CA -0.529 55.596 56.100 0.042 0.000 1.045 35 R CB -0.103 30.170 30.300 -0.045 0.000 1.380 35 R HN 0.370 nan 8.270 nan 0.000 0.587 36 F N 1.748 121.707 119.950 0.015 0.000 2.518 36 F HA -0.099 4.429 4.527 0.002 0.000 0.359 36 F C 1.521 177.380 175.800 0.099 0.000 1.118 36 F CA -0.781 57.254 58.000 0.058 0.000 1.287 36 F CB 0.509 39.536 39.000 0.045 0.000 1.132 36 F HN 0.218 nan 8.300 nan 0.000 0.587 37 Y N 1.091 121.002 120.300 -0.648 0.000 2.403 37 Y HA -0.059 4.492 4.550 0.002 0.000 0.291 37 Y C 1.573 177.325 175.900 -0.247 0.000 1.143 37 Y CA 1.347 59.160 58.100 -0.478 0.000 1.257 37 Y CB -1.995 35.995 38.460 -0.783 0.000 0.984 37 Y HN 0.480 nan 8.280 nan 0.000 0.550 38 T N -2.105 112.074 114.554 -0.625 0.000 3.134 38 T HA 0.253 4.604 4.350 0.002 0.000 0.260 38 T C 0.518 175.179 174.700 -0.064 0.000 1.027 38 T CA 0.105 61.955 62.100 -0.416 0.000 0.913 38 T CB -0.809 67.737 68.868 -0.536 0.000 1.046 38 T HN 0.471 nan 8.240 nan 0.000 0.553 39 T N -0.927 113.656 114.554 0.049 0.000 2.952 39 T HA 0.432 4.783 4.350 0.002 0.000 0.286 39 T C 1.632 176.368 174.700 0.060 0.000 1.024 39 T CA 0.074 62.224 62.100 0.084 0.000 1.029 39 T CB 1.617 70.570 68.868 0.142 0.000 1.094 39 T HN 0.152 nan 8.240 nan 0.000 0.515 40 T N -0.582 114.009 114.554 0.060 0.000 2.788 40 T HA -0.169 4.182 4.350 0.002 0.000 0.268 40 T C 2.177 176.928 174.700 0.084 0.000 1.044 40 T CA 1.600 63.737 62.100 0.062 0.000 1.139 40 T CB -1.161 67.743 68.868 0.060 0.000 0.867 40 T HN 0.789 nan 8.240 nan 0.000 0.454 41 S N 1.521 117.286 115.700 0.107 0.000 2.402 41 S HA 0.100 4.571 4.470 0.002 0.000 0.229 41 S C 2.400 177.023 174.600 0.039 0.000 1.021 41 S CA 0.824 59.119 58.200 0.158 0.000 0.974 41 S CB -1.319 62.004 63.200 0.204 0.000 0.800 41 S HN 0.682 nan 8.310 nan 0.000 0.484 42 G N 1.436 110.258 108.800 0.037 0.000 2.408 42 G HA2 0.132 4.093 3.960 0.002 0.000 0.217 42 G HA3 0.132 4.093 3.960 0.002 0.000 0.217 42 G C 1.625 176.506 174.900 -0.032 0.000 1.150 42 G CA 0.667 45.761 45.100 -0.009 0.000 0.776 42 G HN 0.742 nan 8.290 nan 0.000 0.542 43 A N 0.364 123.191 122.820 0.011 0.000 1.898 43 A HA -0.011 4.310 4.320 0.002 0.000 0.216 43 A C 2.299 179.887 177.584 0.007 0.000 1.181 43 A CA 1.727 53.777 52.037 0.022 0.000 0.620 43 A CB -0.368 18.655 19.000 0.038 0.000 0.819 43 A HN 0.420 nan 8.150 nan 0.000 0.442 44 Q N -0.623 119.192 119.800 0.025 0.000 2.170 44 Q HA -0.083 4.258 4.340 0.002 0.000 0.203 44 Q C 2.350 178.329 176.000 -0.035 0.000 0.976 44 Q CA 1.166 57.020 55.803 0.085 0.000 0.858 44 Q CB -0.360 28.522 28.738 0.239 0.000 0.907 44 Q HN 0.695 nan 8.270 nan 0.000 0.433 45 A N 0.333 122.911 122.820 -0.403 0.000 1.933 45 A HA -0.208 4.113 4.320 0.002 0.000 0.218 45 A C 2.159 179.615 177.584 -0.214 0.000 1.175 45 A CA 1.712 53.302 52.037 -0.745 0.000 0.628 45 A CB -0.687 17.799 19.000 -0.857 0.000 0.814 45 A HN 0.321 nan 8.150 nan 0.000 0.444 46 S N -0.213 115.410 115.700 -0.128 0.000 2.356 46 S HA -0.195 4.276 4.470 0.002 0.000 0.223 46 S C 1.693 176.263 174.600 -0.051 0.000 1.032 46 S CA 1.752 59.907 58.200 -0.076 0.000 1.005 46 S CB -0.517 62.668 63.200 -0.025 0.000 0.867 46 S HN 0.556 nan 8.310 nan 0.000 0.449 47 D N -0.102 120.302 120.400 0.006 0.000 2.149 47 D HA -0.102 4.539 4.640 0.002 0.000 0.198 47 D C 1.334 177.666 176.300 0.052 0.000 0.990 47 D CA 0.963 54.981 54.000 0.030 0.000 0.839 47 D CB -0.476 40.366 40.800 0.070 0.000 0.948 47 D HN 0.646 nan 8.370 nan 0.000 0.460 48 W N 1.368 122.645 121.300 -0.038 0.000 2.355 48 W HA -0.099 4.562 4.660 0.001 0.000 0.309 48 W C 2.144 178.613 176.519 -0.082 0.000 1.206 48 W CA 1.178 58.534 57.345 0.018 0.000 1.284 48 W CB -0.389 29.176 29.460 0.175 0.000 1.145 48 W HN -0.122 nan 8.180 nan 0.000 0.502 49 I N 0.557 121.121 120.570 -0.010 0.000 2.226 49 I HA -0.326 3.845 4.170 0.002 0.000 0.245 49 I C 2.586 178.338 176.117 -0.608 0.000 1.100 49 I CA 1.438 62.501 61.300 -0.394 0.000 1.374 49 I CB -1.119 36.595 38.000 -0.477 0.000 1.057 49 I HN 0.088 nan 8.210 nan 0.000 0.413 50 A N -0.117 122.479 122.820 -0.374 0.000 1.877 50 A HA -0.261 4.060 4.320 0.002 0.000 0.216 50 A C 2.507 179.997 177.584 -0.157 0.000 1.186 50 A CA 2.299 54.199 52.037 -0.229 0.000 0.620 50 A CB -0.902 18.029 19.000 -0.116 0.000 0.822 50 A HN 0.401 nan 8.150 nan 0.000 0.443 51 S N -0.844 114.736 115.700 -0.201 0.000 2.370 51 S HA -0.186 4.285 4.470 0.002 0.000 0.226 51 S C 1.997 176.456 174.600 -0.235 0.000 1.033 51 S CA 1.641 59.727 58.200 -0.191 0.000 1.011 51 S CB -0.381 62.691 63.200 -0.214 0.000 0.852 51 S HN 0.551 nan 8.310 nan 0.000 0.457 52 E N 0.128 120.082 120.200 -0.409 0.000 2.051 52 E HA -0.110 4.241 4.350 0.002 0.000 0.192 52 E C 1.793 178.399 176.600 0.009 0.000 0.991 52 E CA 1.024 57.227 56.400 -0.329 0.000 0.799 52 E CB -0.421 28.936 29.700 -0.571 0.000 0.748 52 E HN 0.693 nan 8.360 nan 0.000 0.449 53 W N 1.451 122.632 121.300 -0.197 0.000 2.402 53 W HA -0.106 4.555 4.660 0.002 0.000 0.286 53 W C 2.447 178.900 176.519 -0.111 0.000 1.221 53 W CA 0.656 57.917 57.345 -0.140 0.000 1.257 53 W CB -1.056 28.345 29.460 -0.098 0.000 1.120 53 W HN 0.204 nan 8.180 nan 0.000 0.551 54 Q N 0.876 120.748 119.800 0.120 0.000 2.084 54 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 54 Q C 2.228 178.235 176.000 0.012 0.000 0.978 54 Q CA 2.671 58.506 55.803 0.053 0.000 0.844 54 Q CB -0.856 27.893 28.738 0.018 0.000 0.898 54 Q HN 0.094 nan 8.270 nan 0.000 0.426 55 A N 0.069 122.881 122.820 -0.014 0.000 1.933 55 A HA -0.111 4.210 4.320 0.002 0.000 0.218 55 A C 2.114 179.678 177.584 -0.033 0.000 1.175 55 A CA 1.482 53.500 52.037 -0.031 0.000 0.628 55 A CB -0.658 18.311 19.000 -0.052 0.000 0.814 55 A HN 0.458 nan 8.150 nan 0.000 0.444 56 L N 0.019 121.221 121.223 -0.034 0.000 2.131 56 L HA -0.097 4.244 4.340 0.002 0.000 0.206 56 L C 2.851 179.674 176.870 -0.078 0.000 1.087 56 L CA 1.350 56.147 54.840 -0.071 0.000 0.767 56 L CB -0.379 41.612 42.059 -0.113 0.000 0.917 56 L HN 0.574 nan 8.230 nan 0.000 0.441 57 S N 0.157 115.825 115.700 -0.054 0.000 2.515 57 S HA -0.045 4.426 4.470 0.002 0.000 0.231 57 S C 2.117 176.704 174.600 -0.022 0.000 0.987 57 S CA 0.566 58.741 58.200 -0.041 0.000 0.936 57 S CB -0.167 63.032 63.200 -0.002 0.000 0.766 57 S HN 0.306 nan 8.310 nan 0.000 0.528 58 A N 2.107 124.915 122.820 -0.021 0.000 1.903 58 A HA -0.120 4.201 4.320 0.002 0.000 0.219 58 A C 2.471 180.043 177.584 -0.020 0.000 1.191 58 A CA 2.280 54.308 52.037 -0.016 0.000 0.638 58 A CB -1.438 17.551 19.000 -0.019 0.000 0.823 58 A HN 0.608 nan 8.150 nan 0.000 0.451 59 S N -0.469 115.213 115.700 -0.031 0.000 2.336 59 S HA 0.022 4.493 4.470 0.002 0.000 0.214 59 S C 0.867 175.452 174.600 -0.026 0.000 1.032 59 S CA 0.387 58.568 58.200 -0.033 0.000 1.001 59 S CB -0.680 62.491 63.200 -0.048 0.000 0.953 59 S HN 0.474 nan 8.310 nan 0.000 0.430 60 L N 3.249 124.454 121.223 -0.030 0.000 2.653 60 L HA 0.001 4.342 4.340 0.002 0.000 0.288 60 L C -2.446 174.419 176.870 -0.010 0.000 1.243 60 L CA -0.794 54.035 54.840 -0.017 0.000 0.906 60 L CB -0.336 41.716 42.059 -0.011 0.000 1.154 60 L HN 0.139 nan 8.230 nan 0.000 0.498 61 P HA 0.241 nan 4.420 nan 0.000 0.286 61 P C -0.131 177.160 177.300 -0.015 0.000 1.261 61 P CA -0.367 62.724 63.100 -0.015 0.000 0.821 61 P CB 0.836 32.521 31.700 -0.025 0.000 1.013 62 N N -1.238 117.458 118.700 -0.007 0.000 2.828 62 N HA -0.181 4.560 4.740 0.002 0.000 0.248 62 N C -0.395 175.132 175.510 0.028 0.000 1.044 62 N CA 1.306 54.355 53.050 -0.001 0.000 0.851 62 N CB -1.381 37.087 38.487 -0.031 0.000 1.136 62 N HN 0.566 nan 8.380 nan 0.000 0.572 63 A N 0.174 123.017 122.820 0.037 0.000 2.312 63 A HA 0.747 5.068 4.320 0.002 0.000 0.326 63 A C 0.426 178.056 177.584 0.077 0.000 1.172 63 A CA 0.384 52.462 52.037 0.068 0.000 0.821 63 A CB 1.177 20.208 19.000 0.052 0.000 1.166 63 A HN 0.542 nan 8.150 nan 0.000 0.493 64 S N 0.355 116.123 115.700 0.113 0.000 2.541 64 S HA 0.677 5.148 4.470 0.002 0.000 0.271 64 S C -1.175 173.513 174.600 0.147 0.000 1.133 64 S CA -0.640 57.626 58.200 0.110 0.000 0.876 64 S CB 1.358 64.619 63.200 0.102 0.000 1.105 64 S HN 0.901 nan 8.310 nan 0.000 0.470 65 V N 3.176 123.170 119.914 0.133 0.000 2.448 65 V HA 0.677 4.798 4.120 0.002 0.000 0.295 65 V C -0.284 175.886 176.094 0.126 0.000 1.025 65 V CA -0.543 61.858 62.300 0.168 0.000 0.859 65 V CB 1.276 33.199 31.823 0.167 0.000 0.988 65 V HN 1.046 nan 8.190 nan 0.000 0.431 66 K N 3.798 124.281 120.400 0.137 0.000 2.480 66 K HA 0.743 5.064 4.320 0.002 0.000 0.258 66 K C -1.424 175.219 176.600 0.072 0.000 0.990 66 K CA -1.105 55.235 56.287 0.089 0.000 0.857 66 K CB 2.678 35.229 32.500 0.085 0.000 1.384 66 K HN 0.465 nan 8.250 nan 0.000 0.446 67 Q N 1.173 120.993 119.800 0.033 0.000 2.333 67 Q HA 0.358 4.699 4.340 0.002 0.000 0.268 67 Q C -1.050 174.937 176.000 -0.021 0.000 1.007 67 Q CA -0.981 54.827 55.803 0.009 0.000 0.810 67 Q CB 2.466 31.201 28.738 -0.006 0.000 1.264 67 Q HN 0.347 nan 8.270 nan 0.000 0.452 68 V N 2.250 122.135 119.914 -0.048 0.000 2.432 68 V HA 0.252 4.373 4.120 0.002 0.000 0.275 68 V C 0.084 175.972 176.094 -0.343 0.000 1.043 68 V CA -0.414 61.793 62.300 -0.154 0.000 0.925 68 V CB 1.532 33.275 31.823 -0.133 0.000 0.985 68 V HN 0.740 nan 8.190 nan 0.000 0.466 69 S N 4.219 119.736 115.700 -0.305 0.000 2.584 69 S HA 0.468 4.939 4.470 0.002 0.000 0.273 69 S C -0.363 173.925 174.600 -0.521 0.000 1.311 69 S CA -0.475 57.530 58.200 -0.325 0.000 1.034 69 S CB 0.264 63.360 63.200 -0.175 0.000 0.939 69 S HN 0.741 nan 8.310 nan 0.000 0.513 70 H N 0.382 119.307 119.070 -0.242 0.000 2.747 70 H HA 0.395 4.952 4.556 0.002 0.000 0.371 70 H C -0.451 174.596 175.328 -0.468 0.000 1.161 70 H CA -0.585 55.240 56.048 -0.371 0.000 1.167 70 H CB 1.588 30.998 29.762 -0.586 0.000 1.732 70 H HN 0.446 nan 8.280 nan 0.000 0.544 71 S N 0.181 115.763 115.700 -0.195 0.000 2.565 71 S HA 0.392 4.863 4.470 0.002 0.000 0.274 71 S C 1.248 175.741 174.600 -0.179 0.000 1.309 71 S CA 0.560 58.665 58.200 -0.157 0.000 1.043 71 S CB 1.156 64.320 63.200 -0.059 0.000 0.939 71 S HN 0.969 nan 8.310 nan 0.000 0.504 72 G N 1.744 110.484 108.800 -0.100 0.000 2.349 72 G HA2 -0.199 3.762 3.960 0.002 0.000 0.213 72 G HA3 -0.199 3.762 3.960 0.002 0.000 0.213 72 G C -0.297 174.661 174.900 0.096 0.000 1.044 72 G CA 0.269 45.394 45.100 0.042 0.000 0.633 72 G HN 0.909 nan 8.290 nan 0.000 0.506 73 Y N -0.960 119.340 120.300 -0.001 0.000 2.609 73 Y HA 0.819 5.370 4.550 0.002 0.000 0.342 73 Y C 0.526 176.413 175.900 -0.022 0.000 1.058 73 Y CA -1.156 56.895 58.100 -0.082 0.000 1.055 73 Y CB 0.518 38.893 38.460 -0.141 0.000 1.292 73 Y HN -0.141 nan 8.280 nan 0.000 0.476 74 N N -0.199 118.565 118.700 0.106 0.000 2.373 74 N HA -0.034 4.707 4.740 0.002 0.000 0.181 74 N C -0.246 175.338 175.510 0.123 0.000 1.082 74 N CA 0.251 53.336 53.050 0.058 0.000 0.885 74 N CB 0.240 38.743 38.487 0.027 0.000 0.977 74 N HN 0.778 nan 8.380 nan 0.000 0.462 75 Q N 1.587 121.548 119.800 0.268 0.000 2.297 75 Q HA 0.096 4.437 4.340 0.002 0.000 0.267 75 Q C -0.790 175.405 176.000 0.324 0.000 1.006 75 Q CA 0.221 56.175 55.803 0.250 0.000 0.896 75 Q CB 0.502 29.379 28.738 0.231 0.000 1.186 75 Q HN 0.018 nan 8.270 nan 0.000 0.392 76 K N 1.875 122.387 120.400 0.187 0.000 2.123 76 K HA 0.377 4.698 4.320 0.002 0.000 0.259 76 K C -0.603 176.111 176.600 0.190 0.000 0.960 76 K CA -0.631 55.756 56.287 0.166 0.000 0.872 76 K CB 1.745 34.264 32.500 0.032 0.000 1.079 76 K HN 0.468 nan 8.250 nan 0.000 0.440 77 S N 0.951 116.808 115.700 0.261 0.000 2.584 77 S HA 0.251 4.722 4.470 0.002 0.000 0.273 77 S C -0.268 174.390 174.600 0.096 0.000 1.311 77 S CA -0.862 57.486 58.200 0.247 0.000 1.034 77 S CB 0.914 64.371 63.200 0.428 0.000 0.939 77 S HN 0.257 nan 8.310 nan 0.000 0.513 78 V N 3.018 122.947 119.914 0.025 0.000 2.435 78 V HA 0.540 4.661 4.120 0.002 0.000 0.290 78 V C -0.463 175.719 176.094 0.147 0.000 1.030 78 V CA -0.563 61.727 62.300 -0.018 0.000 0.881 78 V CB 1.539 33.179 31.823 -0.305 0.000 0.983 78 V HN 0.636 nan 8.190 nan 0.000 0.445 79 V N 5.621 125.676 119.914 0.235 0.000 2.525 79 V HA 0.483 4.604 4.120 0.002 0.000 0.299 79 V C -0.337 175.993 176.094 0.393 0.000 1.034 79 V CA -0.393 62.109 62.300 0.337 0.000 0.863 79 V CB 1.794 33.763 31.823 0.243 0.000 0.999 79 V HN 0.903 nan 8.190 nan 0.000 0.423 80 M N 5.154 125.048 119.600 0.490 0.000 2.227 80 M HA 0.642 5.123 4.480 0.002 0.000 0.335 80 M C -0.243 176.307 176.300 0.416 0.000 1.053 80 M CA -0.151 55.389 55.300 0.400 0.000 0.973 80 M CB 1.825 34.600 32.600 0.292 0.000 1.623 80 M HN 0.874 nan 8.290 nan 0.000 0.434 81 T N 2.800 117.564 114.554 0.349 0.000 2.912 81 T HA 0.750 5.101 4.350 0.002 0.000 0.288 81 T C -0.506 174.357 174.700 0.273 0.000 1.030 81 T CA -0.776 61.554 62.100 0.384 0.000 1.020 81 T CB 1.625 70.775 68.868 0.471 0.000 1.056 81 T HN 0.655 nan 8.240 nan 0.000 0.480 82 I N 2.087 122.777 120.570 0.199 0.000 2.497 82 I HA 0.247 4.418 4.170 0.002 0.000 0.284 82 I C -0.018 176.047 176.117 -0.087 0.000 1.060 82 I CA -0.826 60.520 61.300 0.076 0.000 1.071 82 I CB 2.210 40.275 38.000 0.109 0.000 1.216 82 I HN 0.707 nan 8.210 nan 0.000 0.442 83 T N 4.498 118.992 114.554 -0.100 0.000 2.888 83 T HA 0.214 4.565 4.350 0.002 0.000 0.301 83 T C 0.708 175.264 174.700 -0.240 0.000 1.001 83 T CA -0.266 61.710 62.100 -0.208 0.000 1.147 83 T CB 0.933 69.738 68.868 -0.104 0.000 0.931 83 T HN 0.735 nan 8.240 nan 0.000 0.541 84 G N 1.162 109.765 108.800 -0.329 0.000 2.483 84 G HA2 0.328 4.289 3.960 0.002 0.000 0.248 84 G HA3 0.328 4.289 3.960 0.002 0.000 0.248 84 G C 1.050 175.828 174.900 -0.204 0.000 1.248 84 G CA -0.386 44.546 45.100 -0.280 0.000 0.838 84 G HN 0.765 nan 8.290 nan 0.000 0.566 85 S N -0.216 115.375 115.700 -0.181 0.000 2.478 85 S HA -0.002 4.469 4.470 0.002 0.000 0.222 85 S C 1.511 176.042 174.600 -0.114 0.000 1.008 85 S CA 1.093 59.212 58.200 -0.135 0.000 0.928 85 S CB 0.191 63.314 63.200 -0.128 0.000 0.781 85 S HN 0.726 nan 8.310 nan 0.000 0.518 86 E N 0.981 121.106 120.200 -0.124 0.000 2.306 86 E HA 0.423 4.774 4.350 0.002 0.000 0.201 86 E C 0.375 176.913 176.600 -0.104 0.000 0.874 86 E CA 0.424 56.764 56.400 -0.099 0.000 0.972 86 E CB 0.663 30.309 29.700 -0.089 0.000 0.957 86 E HN 0.468 nan 8.360 nan 0.000 0.492 87 A N 1.938 124.677 122.820 -0.134 0.000 3.159 87 A HA 0.331 4.652 4.320 0.002 0.000 0.330 87 A C -2.151 175.308 177.584 -0.209 0.000 1.032 87 A CA -1.098 50.857 52.037 -0.138 0.000 0.841 87 A CB 0.718 19.646 19.000 -0.119 0.000 1.093 87 A HN 0.143 nan 8.150 nan 0.000 0.478 88 P HA -0.140 nan 4.420 nan 0.000 0.230 88 P C 0.378 177.475 177.300 -0.339 0.000 1.158 88 P CA 1.128 64.041 63.100 -0.311 0.000 0.769 88 P CB 0.189 31.772 31.700 -0.194 0.000 0.807 89 D N -0.619 119.679 120.400 -0.171 0.000 2.355 89 D HA -0.033 4.608 4.640 0.002 0.000 0.218 89 D C 0.210 176.502 176.300 -0.012 0.000 1.004 89 D CA 0.251 54.234 54.000 -0.028 0.000 0.880 89 D CB -0.123 40.686 40.800 0.015 0.000 0.911 89 D HN 0.249 nan 8.370 nan 0.000 0.528 90 E N -0.003 120.091 120.200 -0.176 0.000 2.156 90 E HA 0.313 4.664 4.350 0.002 0.000 0.279 90 E C -1.172 175.266 176.600 -0.270 0.000 0.965 90 E CA -0.664 55.672 56.400 -0.107 0.000 0.789 90 E CB 1.002 30.637 29.700 -0.109 0.000 1.098 90 E HN 0.115 nan 8.360 nan 0.000 0.397 91 W N 3.389 124.639 121.300 -0.084 0.000 2.573 91 W HA 0.407 5.068 4.660 0.002 0.000 0.326 91 W C -0.444 175.984 176.519 -0.152 0.000 1.049 91 W CA -0.576 56.712 57.345 -0.096 0.000 1.220 91 W CB 0.984 30.421 29.460 -0.040 0.000 1.373 91 W HN 0.261 nan 8.180 nan 0.000 0.507 92 I N 3.857 124.446 120.570 0.032 0.000 2.378 92 I HA 0.399 4.570 4.170 0.002 0.000 0.291 92 I C -0.453 175.627 176.117 -0.062 0.000 0.992 92 I CA -1.139 60.111 61.300 -0.084 0.000 1.154 92 I CB 1.138 39.005 38.000 -0.221 0.000 1.315 92 I HN 0.045 nan 8.210 nan 0.000 0.448 93 V N 7.462 127.321 119.914 -0.091 0.000 2.628 93 V HA 0.577 4.698 4.120 0.002 0.000 0.306 93 V C -0.276 175.818 176.094 0.000 0.000 1.045 93 V CA -0.721 61.481 62.300 -0.162 0.000 0.905 93 V CB 2.905 34.409 31.823 -0.531 0.000 0.997 93 V HN 0.611 nan 8.190 nan 0.000 0.436 94 I N 2.742 123.310 120.570 -0.003 0.000 2.607 94 I HA 0.862 5.033 4.170 0.002 0.000 0.290 94 I C -0.163 176.036 176.117 0.137 0.000 1.129 94 I CA 0.121 61.499 61.300 0.130 0.000 1.042 94 I CB 1.934 40.064 38.000 0.218 0.000 1.242 94 I HN 0.797 nan 8.210 nan 0.000 0.421 95 G N 3.811 112.728 108.800 0.195 0.000 2.548 95 G HA2 0.762 4.723 3.960 0.002 0.000 0.301 95 G HA3 0.762 4.723 3.960 0.002 0.000 0.301 95 G C -1.391 173.657 174.900 0.247 0.000 1.349 95 G CA -0.249 44.951 45.100 0.166 0.000 0.792 95 G HN 0.961 nan 8.290 nan 0.000 0.481 96 G N -1.693 107.221 108.800 0.190 0.000 2.649 96 G HA2 0.673 4.634 3.960 0.002 0.000 0.290 96 G HA3 0.673 4.634 3.960 0.002 0.000 0.290 96 G C -1.421 173.659 174.900 0.300 0.000 1.426 96 G CA -0.368 44.890 45.100 0.263 0.000 0.794 96 G HN 1.410 nan 8.290 nan 0.000 0.483 97 H N -1.304 117.926 119.070 0.266 0.000 2.463 97 H HA 0.583 5.140 4.556 0.002 0.000 0.332 97 H C 0.914 176.311 175.328 0.115 0.000 1.127 97 H CA -0.871 55.313 56.048 0.226 0.000 1.238 97 H CB 1.622 31.502 29.762 0.195 0.000 1.478 97 H HN 0.523 nan 8.280 nan 0.000 0.499 98 L N -1.047 120.264 121.223 0.147 0.000 2.554 98 L HA 0.228 4.569 4.340 0.002 0.000 0.225 98 L C 0.059 176.962 176.870 0.054 0.000 1.104 98 L CA -0.154 54.708 54.840 0.036 0.000 0.866 98 L CB -0.443 41.606 42.059 -0.016 0.000 1.047 98 L HN 0.672 nan 8.230 nan 0.000 0.468 99 D N 0.676 121.172 120.400 0.159 0.000 2.354 99 D HA 0.449 5.090 4.640 0.002 0.000 0.247 99 D C 0.035 176.443 176.300 0.180 0.000 1.138 99 D CA 0.150 54.222 54.000 0.119 0.000 0.958 99 D CB 1.381 42.200 40.800 0.032 0.000 1.144 99 D HN 0.304 nan 8.370 nan 0.000 0.458 100 S N -1.224 114.567 115.700 0.151 0.000 2.627 100 S HA 0.720 5.191 4.470 0.002 0.000 0.283 100 S C -0.597 174.104 174.600 0.167 0.000 1.127 100 S CA -0.759 57.530 58.200 0.149 0.000 0.863 100 S CB 2.109 65.374 63.200 0.108 0.000 1.121 100 S HN 0.747 nan 8.310 nan 0.000 0.479 101 T N -0.138 114.443 114.554 0.045 0.000 2.802 101 T HA 0.574 4.925 4.350 0.002 0.000 0.311 101 T C -0.571 174.029 174.700 -0.166 0.000 1.405 101 T CA -0.380 61.682 62.100 -0.064 0.000 1.016 101 T CB 1.165 69.973 68.868 -0.100 0.000 1.352 101 T HN 1.140 nan 8.240 nan 0.000 0.498 102 I N -0.212 120.214 120.570 -0.241 0.000 4.310 102 I HA 0.738 4.909 4.170 0.002 0.000 0.328 102 I C 0.597 176.535 176.117 -0.299 0.000 1.406 102 I CA -0.455 60.749 61.300 -0.159 0.000 1.174 102 I CB 0.486 38.441 38.000 -0.076 0.000 1.279 102 I HN 0.896 nan 8.210 nan 0.000 0.471 103 G N 1.575 110.113 108.800 -0.436 0.000 2.369 103 G HA2 -0.013 3.948 3.960 0.002 0.000 0.295 103 G HA3 -0.013 3.948 3.960 0.002 0.000 0.295 103 G C 0.210 174.821 174.900 -0.481 0.000 1.298 103 G CA -0.066 44.750 45.100 -0.474 0.000 0.940 103 G HN 0.202 nan 8.290 nan 0.000 0.536 104 S N -1.039 114.490 115.700 -0.286 0.000 2.515 104 S HA -0.076 4.395 4.470 0.002 0.000 0.231 104 S C 1.568 176.083 174.600 -0.141 0.000 0.987 104 S CA 2.010 60.138 58.200 -0.120 0.000 0.936 104 S CB -0.455 62.738 63.200 -0.011 0.000 0.766 104 S HN 1.434 nan 8.310 nan 0.000 0.528 105 H N -0.165 118.847 119.070 -0.097 0.000 2.539 105 H HA 0.364 4.921 4.556 0.002 0.000 0.269 105 H C 0.150 175.355 175.328 -0.205 0.000 0.980 105 H CA 0.018 56.001 56.048 -0.108 0.000 1.152 105 H CB -1.164 28.554 29.762 -0.074 0.000 1.407 105 H HN 0.066 nan 8.280 nan 0.000 0.564 106 T N 2.386 116.601 114.554 -0.566 0.000 2.908 106 T HA 0.096 4.447 4.350 0.002 0.000 0.301 106 T C 0.297 174.678 174.700 -0.532 0.000 1.019 106 T CA 0.456 62.143 62.100 -0.689 0.000 1.152 106 T CB 0.065 68.095 68.868 -1.397 0.000 0.966 106 T HN 0.847 nan 8.240 nan 0.000 0.540 107 N N 1.003 119.546 118.700 -0.261 0.000 3.229 107 N HA 0.353 5.094 4.740 0.002 0.000 0.315 107 N C 0.668 176.156 175.510 -0.036 0.000 1.520 107 N CA -0.965 52.026 53.050 -0.098 0.000 0.769 107 N CB 0.632 39.099 38.487 -0.033 0.000 1.766 107 N HN 0.172 nan 8.380 nan 0.000 0.618 108 E N -0.213 119.994 120.200 0.013 0.000 2.147 108 E HA -0.232 4.119 4.350 0.002 0.000 0.199 108 E C 0.798 177.411 176.600 0.022 0.000 1.005 108 E CA 1.733 58.152 56.400 0.030 0.000 0.810 108 E CB -0.175 29.543 29.700 0.030 0.000 0.736 108 E HN 0.640 nan 8.360 nan 0.000 0.460 109 Q N 0.069 119.874 119.800 0.007 0.000 2.356 109 Q HA 0.109 4.450 4.340 0.002 0.000 0.205 109 Q C 0.250 176.250 176.000 -0.000 0.000 0.901 109 Q CA -0.225 55.582 55.803 0.006 0.000 0.938 109 Q CB 0.659 29.399 28.738 0.003 0.000 1.081 109 Q HN -0.047 nan 8.270 nan 0.000 0.517 110 S N 0.844 116.535 115.700 -0.015 0.000 2.552 110 S HA 0.064 4.535 4.470 0.002 0.000 0.289 110 S C -0.017 174.577 174.600 -0.009 0.000 1.304 110 S CA -0.183 58.003 58.200 -0.023 0.000 1.063 110 S CB 1.017 64.169 63.200 -0.081 0.000 0.848 110 S HN 0.026 nan 8.310 nan 0.000 0.499 111 V N 3.009 122.923 119.914 0.000 0.000 2.334 111 V HA 0.557 4.678 4.120 0.002 0.000 0.267 111 V C 0.267 176.368 176.094 0.011 0.000 1.040 111 V CA -0.378 61.928 62.300 0.010 0.000 0.866 111 V CB 0.478 32.306 31.823 0.009 0.000 1.019 111 V HN 0.949 nan 8.190 nan 0.000 0.468 112 A N 7.730 130.562 122.820 0.020 0.000 2.943 112 A HA 0.603 4.924 4.320 0.002 0.000 0.327 112 A C -1.307 176.306 177.584 0.048 0.000 1.141 112 A CA -1.111 50.943 52.037 0.027 0.000 0.773 112 A CB 0.877 19.883 19.000 0.010 0.000 1.143 112 A HN 0.573 nan 8.150 nan 0.000 0.463 113 P HA -0.155 nan 4.420 nan 0.000 0.219 113 P C 1.216 178.545 177.300 0.048 0.000 1.146 113 P CA 1.761 64.886 63.100 0.043 0.000 0.808 113 P CB -0.062 31.653 31.700 0.026 0.000 0.779 114 G N 0.295 109.129 108.800 0.058 0.000 2.421 114 G HA2 -0.243 3.718 3.960 0.002 0.000 0.300 114 G HA3 -0.243 3.718 3.960 0.002 0.000 0.300 114 G C 1.151 176.076 174.900 0.042 0.000 0.974 114 G CA 0.483 45.624 45.100 0.068 0.000 1.062 114 G HN 0.571 nan 8.290 nan 0.000 0.514 115 A N -0.503 122.337 122.820 0.032 0.000 1.877 115 A HA -0.004 4.317 4.320 0.002 0.000 0.216 115 A C 2.130 179.723 177.584 0.016 0.000 1.186 115 A CA 2.324 54.374 52.037 0.022 0.000 0.620 115 A CB -0.220 18.793 19.000 0.021 0.000 0.822 115 A HN 0.531 nan 8.150 nan 0.000 0.443 116 D N -0.809 119.600 120.400 0.015 0.000 2.201 116 D HA -0.018 4.623 4.640 0.002 0.000 0.209 116 D C -0.181 176.119 176.300 -0.001 0.000 0.961 116 D CA 0.752 54.754 54.000 0.003 0.000 0.861 116 D CB -0.002 40.796 40.800 -0.003 0.000 0.997 116 D HN 0.270 nan 8.370 nan 0.000 0.486 117 D N 0.043 120.466 120.400 0.038 0.000 2.472 117 D HA 0.176 4.817 4.640 0.002 0.000 0.234 117 D C -1.152 175.193 176.300 0.075 0.000 1.088 117 D CA -0.319 53.729 54.000 0.081 0.000 0.882 117 D CB 0.636 41.539 40.800 0.172 0.000 1.037 117 D HN -0.158 nan 8.370 nan 0.000 0.520 118 D N 2.241 122.581 120.400 -0.100 0.000 2.819 118 D HA 0.279 4.920 4.640 0.002 0.000 0.326 118 D C 1.229 177.445 176.300 -0.140 0.000 1.408 118 D CA -0.186 53.670 54.000 -0.239 0.000 0.811 118 D CB 0.370 40.701 40.800 -0.781 0.000 1.148 118 D HN 0.300 nan 8.370 nan 0.000 0.457 119 A N -0.265 122.524 122.820 -0.051 0.000 1.972 119 A HA -0.160 4.161 4.320 0.002 0.000 0.219 119 A C 2.246 179.838 177.584 0.013 0.000 1.169 119 A CA 2.001 54.035 52.037 -0.006 0.000 0.635 119 A CB -0.559 18.450 19.000 0.014 0.000 0.810 119 A HN 0.401 nan 8.150 nan 0.000 0.446 120 S N -0.306 115.390 115.700 -0.006 0.000 2.370 120 S HA -0.047 4.424 4.470 0.002 0.000 0.226 120 S C 2.041 176.639 174.600 -0.002 0.000 1.033 120 S CA 1.478 59.676 58.200 -0.004 0.000 1.011 120 S CB -1.255 61.922 63.200 -0.037 0.000 0.852 120 S HN 0.683 nan 8.310 nan 0.000 0.457 121 G N 2.032 110.816 108.800 -0.026 0.000 2.402 121 G HA2 -0.036 3.925 3.960 0.002 0.000 0.216 121 G HA3 -0.036 3.925 3.960 0.002 0.000 0.216 121 G C 1.383 176.333 174.900 0.084 0.000 1.162 121 G CA 0.877 45.983 45.100 0.009 0.000 0.777 121 G HN 0.463 nan 8.290 nan 0.000 0.539 122 I N 1.945 122.566 120.570 0.086 0.000 2.286 122 I HA -0.101 4.070 4.170 0.002 0.000 0.248 122 I C 3.191 179.445 176.117 0.229 0.000 1.115 122 I CA 1.068 62.476 61.300 0.181 0.000 1.392 122 I CB -1.266 36.818 38.000 0.139 0.000 1.065 122 I HN 0.256 nan 8.210 nan 0.000 0.418 123 A N 0.758 123.677 122.820 0.165 0.000 1.930 123 A HA -0.057 4.264 4.320 0.002 0.000 0.217 123 A C 2.573 180.239 177.584 0.136 0.000 1.175 123 A CA 1.728 53.864 52.037 0.166 0.000 0.627 123 A CB -0.646 18.429 19.000 0.124 0.000 0.815 123 A HN 0.397 nan 8.150 nan 0.000 0.443 124 A N -0.487 122.402 122.820 0.116 0.000 1.873 124 A HA 0.008 4.329 4.320 0.002 0.000 0.215 124 A C 2.211 179.861 177.584 0.111 0.000 1.186 124 A CA 1.763 53.864 52.037 0.107 0.000 0.616 124 A CB -0.915 18.150 19.000 0.108 0.000 0.823 124 A HN 0.382 nan 8.150 nan 0.000 0.442 125 V N -0.196 119.806 119.914 0.146 0.000 2.343 125 V HA -0.217 3.904 4.120 0.002 0.000 0.247 125 V C 2.718 178.799 176.094 -0.022 0.000 1.051 125 V CA 2.426 64.806 62.300 0.133 0.000 1.036 125 V CB -1.297 30.663 31.823 0.229 0.000 0.654 125 V HN 0.599 nan 8.190 nan 0.000 0.451 126 T N -0.338 114.267 114.554 0.086 0.000 2.746 126 T HA -0.221 4.130 4.350 0.002 0.000 0.267 126 T C 1.926 176.581 174.700 -0.076 0.000 1.039 126 T CA 1.815 63.929 62.100 0.023 0.000 1.142 126 T CB -0.199 68.859 68.868 0.317 0.000 0.866 126 T HN 0.517 nan 8.240 nan 0.000 0.444 127 E N 0.844 121.041 120.200 -0.005 0.000 2.152 127 E HA -0.049 4.302 4.350 0.002 0.000 0.192 127 E C 2.037 178.597 176.600 -0.068 0.000 0.983 127 E CA 0.551 56.937 56.400 -0.024 0.000 0.818 127 E CB -0.495 29.217 29.700 0.020 0.000 0.758 127 E HN 0.249 nan 8.360 nan 0.000 0.467 128 V N 0.717 120.596 119.914 -0.059 0.000 2.295 128 V HA -0.242 3.879 4.120 0.002 0.000 0.246 128 V C 2.343 178.332 176.094 -0.175 0.000 1.049 128 V CA 1.801 64.074 62.300 -0.045 0.000 1.024 128 V CB -0.411 31.458 31.823 0.078 0.000 0.648 128 V HN 0.334 nan 8.190 nan 0.000 0.447 129 I N -0.406 119.928 120.570 -0.394 0.000 2.226 129 I HA -0.276 3.895 4.170 0.002 0.000 0.245 129 I C 2.741 178.643 176.117 -0.358 0.000 1.100 129 I CA 1.815 62.741 61.300 -0.624 0.000 1.374 129 I CB -0.479 36.935 38.000 -0.975 0.000 1.057 129 I HN 0.239 nan 8.210 nan 0.000 0.413 130 R N 0.916 121.261 120.500 -0.258 0.000 2.080 130 R HA -0.167 4.174 4.340 0.002 0.000 0.236 130 R C 2.331 178.520 176.300 -0.186 0.000 1.137 130 R CA 1.856 57.847 56.100 -0.182 0.000 0.943 130 R CB -0.253 29.977 30.300 -0.116 0.000 0.846 130 R HN 0.155 nan 8.270 nan 0.000 0.431 131 V N 1.556 121.364 119.914 -0.177 0.000 2.332 131 V HA -0.271 3.850 4.120 0.002 0.000 0.248 131 V C 2.429 178.325 176.094 -0.330 0.000 1.055 131 V CA 1.796 63.964 62.300 -0.220 0.000 1.038 131 V CB -0.438 31.298 31.823 -0.145 0.000 0.651 131 V HN 0.350 nan 8.190 nan 0.000 0.450 132 L N 0.745 121.821 121.223 -0.244 0.000 2.017 132 L HA -0.160 4.181 4.340 0.002 0.000 0.208 132 L C 2.773 179.537 176.870 -0.176 0.000 1.073 132 L CA 1.947 56.665 54.840 -0.203 0.000 0.745 132 L CB -0.849 41.211 42.059 0.001 0.000 0.894 132 L HN 0.568 nan 8.230 nan 0.000 0.432 133 S N -0.691 114.908 115.700 -0.167 0.000 2.383 133 S HA -0.218 4.253 4.470 0.002 0.000 0.227 133 S C 1.821 176.324 174.600 -0.162 0.000 1.026 133 S CA 1.173 59.291 58.200 -0.135 0.000 0.981 133 S CB -0.326 62.788 63.200 -0.143 0.000 0.818 133 S HN 0.295 nan 8.310 nan 0.000 0.472 134 E N 2.172 122.245 120.200 -0.211 0.000 2.160 134 E HA -0.017 4.334 4.350 0.002 0.000 0.195 134 E C 1.196 177.633 176.600 -0.271 0.000 0.991 134 E CA 1.120 57.391 56.400 -0.215 0.000 0.810 134 E CB -0.217 29.347 29.700 -0.227 0.000 0.742 134 E HN 0.596 nan 8.360 nan 0.000 0.466 135 N N 0.655 119.099 118.700 -0.428 0.000 2.251 135 N HA 0.026 4.767 4.740 0.002 0.000 0.217 135 N C -0.668 174.702 175.510 -0.233 0.000 1.124 135 N CA 0.036 52.781 53.050 -0.509 0.000 0.843 135 N CB 0.299 37.981 38.487 -1.342 0.000 1.024 135 N HN 0.124 nan 8.380 nan 0.000 0.501 136 N N 1.145 119.770 118.700 -0.125 0.000 2.705 136 N HA -0.236 4.505 4.740 0.002 0.000 0.255 136 N C -0.428 175.149 175.510 0.111 0.000 1.008 136 N CA 0.519 53.564 53.050 -0.009 0.000 0.742 136 N CB -1.652 36.833 38.487 -0.003 0.000 0.906 136 N HN 0.445 nan 8.380 nan 0.000 0.541 137 F N 0.944 120.877 119.950 -0.029 0.000 2.578 137 F HA 0.040 4.568 4.527 0.002 0.000 0.376 137 F C 1.040 176.894 175.800 0.090 0.000 1.085 137 F CA -0.208 57.875 58.000 0.139 0.000 1.260 137 F CB 0.604 39.715 39.000 0.187 0.000 1.095 137 F HN 0.109 nan 8.300 nan 0.000 0.573 138 Q N 9.185 128.710 119.800 -0.458 0.000 2.558 138 Q HA 0.373 4.714 4.340 0.002 0.000 0.252 138 Q C -2.670 172.858 176.000 -0.786 0.000 1.015 138 Q CA -2.502 53.005 55.803 -0.495 0.000 0.720 138 Q CB 0.813 29.428 28.738 -0.205 0.000 1.215 138 Q HN 0.299 nan 8.270 nan 0.000 0.500 139 P HA 0.110 nan 4.420 nan 0.000 0.271 139 P C -0.353 176.731 177.300 -0.360 0.000 1.218 139 P CA -0.122 62.546 63.100 -0.720 0.000 0.780 139 P CB 1.405 32.799 31.700 -0.511 0.000 0.901 140 K N 1.115 121.369 120.400 -0.243 0.000 2.167 140 K HA 0.028 4.349 4.320 0.002 0.000 0.203 140 K C 1.198 177.676 176.600 -0.203 0.000 1.052 140 K CA 0.746 56.922 56.287 -0.184 0.000 0.956 140 K CB 0.137 32.561 32.500 -0.127 0.000 0.735 140 K HN 0.408 nan 8.250 nan 0.000 0.451 141 R N 0.576 120.945 120.500 -0.218 0.000 2.674 141 R HA 0.266 4.607 4.340 0.002 0.000 0.266 141 R C -0.426 175.657 176.300 -0.361 0.000 1.016 141 R CA -0.390 55.548 56.100 -0.270 0.000 1.062 141 R CB 1.757 31.923 30.300 -0.224 0.000 1.142 141 R HN -0.094 nan 8.270 nan 0.000 0.517 142 S N 1.356 116.715 115.700 -0.568 0.000 2.565 142 S HA 0.368 4.839 4.470 0.002 0.000 0.274 142 S C 0.012 174.301 174.600 -0.518 0.000 1.309 142 S CA -0.355 57.372 58.200 -0.789 0.000 1.043 142 S CB 0.455 62.580 63.200 -1.792 0.000 0.939 142 S HN 0.299 nan 8.310 nan 0.000 0.504 143 I N 1.877 122.274 120.570 -0.288 0.000 2.509 143 I HA 0.617 4.788 4.170 0.002 0.000 0.293 143 I C -0.201 175.914 176.117 -0.004 0.000 1.020 143 I CA -0.827 60.368 61.300 -0.174 0.000 1.088 143 I CB 1.863 39.701 38.000 -0.269 0.000 1.267 143 I HN 0.614 nan 8.210 nan 0.000 0.430 144 A N 6.119 128.928 122.820 -0.019 0.000 2.319 144 A HA 0.788 5.109 4.320 0.002 0.000 0.310 144 A C -1.220 176.248 177.584 -0.193 0.000 1.152 144 A CA -0.314 51.783 52.037 0.100 0.000 0.783 144 A CB 0.418 19.589 19.000 0.285 0.000 1.184 144 A HN 0.513 nan 8.150 nan 0.000 0.474 145 F N 2.152 122.155 119.950 0.089 0.000 2.404 145 F HA 0.641 5.169 4.527 0.002 0.000 0.354 145 F C 0.411 176.299 175.800 0.146 0.000 1.122 145 F CA -0.188 57.801 58.000 -0.017 0.000 1.080 145 F CB 1.687 40.476 39.000 -0.352 0.000 1.131 145 F HN 0.397 nan 8.300 nan 0.000 0.471 146 M N 3.065 122.823 119.600 0.263 0.000 2.464 146 M HA 0.711 5.192 4.480 0.002 0.000 0.308 146 M C -0.844 175.446 176.300 -0.017 0.000 1.127 146 M CA -0.885 54.487 55.300 0.120 0.000 0.913 146 M CB 2.475 34.962 32.600 -0.188 0.000 1.689 146 M HN 0.602 nan 8.290 nan 0.000 0.445 147 A N 2.904 125.704 122.820 -0.034 0.000 2.360 147 A HA 0.664 4.985 4.320 0.002 0.000 0.309 147 A C -1.499 176.031 177.584 -0.090 0.000 1.311 147 A CA -0.516 51.467 52.037 -0.091 0.000 0.805 147 A CB 0.103 18.991 19.000 -0.187 0.000 1.144 147 A HN 0.784 nan 8.150 nan 0.000 0.486 148 Y N 1.522 121.940 120.300 0.196 0.000 2.359 148 Y HA 0.418 4.969 4.550 0.002 0.000 0.330 148 Y C 1.076 177.044 175.900 0.113 0.000 1.143 148 Y CA 0.230 58.428 58.100 0.162 0.000 1.318 148 Y CB 0.936 39.483 38.460 0.145 0.000 1.234 148 Y HN 0.747 nan 8.280 nan 0.000 0.522 149 A N 2.607 125.578 122.820 0.251 0.000 2.271 149 A HA 0.623 4.944 4.320 0.002 0.000 0.288 149 A C 0.846 178.395 177.584 -0.058 0.000 1.094 149 A CA -0.274 51.844 52.037 0.136 0.000 0.828 149 A CB -0.274 18.899 19.000 0.289 0.000 1.091 149 A HN 1.594 nan 8.150 nan 0.000 0.493 150 A N -0.192 122.492 122.820 -0.227 0.000 2.704 150 A HA -0.182 4.139 4.320 0.002 0.000 0.299 150 A C 1.282 178.571 177.584 -0.492 0.000 1.507 150 A CA 1.330 53.028 52.037 -0.566 0.000 0.776 150 A CB -1.766 16.644 19.000 -0.984 0.000 1.027 150 A HN 0.967 nan 8.150 nan 0.000 0.475 151 E N 0.118 120.110 120.200 -0.347 0.000 2.072 151 E HA -0.165 4.186 4.350 0.002 0.000 0.190 151 E C 1.476 177.812 176.600 -0.439 0.000 0.982 151 E CA 1.290 57.448 56.400 -0.403 0.000 0.803 151 E CB -0.081 29.279 29.700 -0.567 0.000 0.755 151 E HN 0.767 nan 8.360 nan 0.000 0.453 152 E N 0.419 120.364 120.200 -0.425 0.000 2.401 152 E HA -0.097 4.254 4.350 0.002 0.000 0.199 152 E C 1.606 178.007 176.600 -0.331 0.000 1.023 152 E CA 0.851 57.056 56.400 -0.326 0.000 0.859 152 E CB 0.141 29.706 29.700 -0.226 0.000 0.780 152 E HN 0.256 nan 8.360 nan 0.000 0.523 153 V N -3.649 115.970 119.914 -0.491 0.000 3.043 153 V HA 0.631 4.752 4.120 0.002 0.000 0.357 153 V C 0.828 176.695 176.094 -0.379 0.000 1.372 153 V CA 0.046 62.056 62.300 -0.483 0.000 1.214 153 V CB 0.208 31.511 31.823 -0.868 0.000 1.224 153 V HN 0.111 nan 8.190 nan 0.000 0.507 154 G N 0.893 109.507 108.800 -0.311 0.000 2.189 154 G HA2 -0.128 3.833 3.960 0.002 0.000 0.113 154 G HA3 -0.128 3.833 3.960 0.002 0.000 0.113 154 G C 0.106 174.851 174.900 -0.260 0.000 1.038 154 G CA -0.357 44.596 45.100 -0.244 0.000 0.704 154 G HN 1.036 nan 8.290 nan 0.000 0.490 155 L N -1.706 119.339 121.223 -0.297 0.000 3.737 155 L HA -0.320 4.021 4.340 0.002 0.000 0.418 155 L C 2.362 179.058 176.870 -0.290 0.000 1.216 155 L CA 1.284 55.943 54.840 -0.302 0.000 0.915 155 L CB -1.500 40.383 42.059 -0.294 0.000 1.834 155 L HN 0.536 nan 8.230 nan 0.000 0.943 156 R N 0.616 120.937 120.500 -0.299 0.000 2.073 156 R HA -0.119 4.222 4.340 0.002 0.000 0.234 156 R C 2.277 178.427 176.300 -0.250 0.000 1.134 156 R CA 1.697 57.653 56.100 -0.239 0.000 0.952 156 R CB -0.312 29.846 30.300 -0.237 0.000 0.850 156 R HN 0.626 nan 8.270 nan 0.000 0.433 157 G N 0.950 109.573 108.800 -0.296 0.000 2.421 157 G HA2 -0.295 3.666 3.960 0.002 0.000 0.216 157 G HA3 -0.295 3.666 3.960 0.002 0.000 0.216 157 G C 1.587 176.410 174.900 -0.129 0.000 1.171 157 G CA 1.054 45.969 45.100 -0.308 0.000 0.775 157 G HN 0.456 nan 8.290 nan 0.000 0.543 158 S N -0.079 115.440 115.700 -0.302 0.000 2.402 158 S HA -0.145 4.326 4.470 0.002 0.000 0.229 158 S C 2.199 176.488 174.600 -0.518 0.000 1.021 158 S CA 1.591 59.428 58.200 -0.606 0.000 0.974 158 S CB -0.372 62.197 63.200 -1.051 0.000 0.800 158 S HN 0.514 nan 8.310 nan 0.000 0.484 159 Q N 1.054 120.629 119.800 -0.374 0.000 2.084 159 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 159 Q C 1.343 177.212 176.000 -0.220 0.000 0.978 159 Q CA 1.848 57.470 55.803 -0.302 0.000 0.844 159 Q CB -0.211 28.398 28.738 -0.216 0.000 0.898 159 Q HN 0.511 nan 8.270 nan 0.000 0.426 160 D N 0.253 120.578 120.400 -0.124 0.000 2.097 160 D HA -0.132 4.509 4.640 0.002 0.000 0.197 160 D C 1.958 178.250 176.300 -0.013 0.000 0.984 160 D CA 0.930 54.928 54.000 -0.003 0.000 0.826 160 D CB -0.181 40.724 40.800 0.176 0.000 0.973 160 D HN 0.263 nan 8.370 nan 0.000 0.460 161 L N 0.460 121.666 121.223 -0.029 0.000 2.046 161 L HA -0.135 4.206 4.340 0.002 0.000 0.208 161 L C 2.476 179.159 176.870 -0.312 0.000 1.077 161 L CA 1.096 55.898 54.840 -0.064 0.000 0.747 161 L CB -0.402 41.690 42.059 0.054 0.000 0.896 161 L HN -0.012 nan 8.230 nan 0.000 0.432 162 A N 0.252 122.664 122.820 -0.681 0.000 1.877 162 A HA -0.201 4.120 4.320 0.002 0.000 0.216 162 A C 2.045 179.499 177.584 -0.217 0.000 1.186 162 A CA 1.814 53.294 52.037 -0.927 0.000 0.620 162 A CB -0.539 17.780 19.000 -1.134 0.000 0.822 162 A HN 0.434 nan 8.150 nan 0.000 0.443 163 N N -0.423 118.186 118.700 -0.152 0.000 2.244 163 N HA -0.172 4.569 4.740 0.002 0.000 0.183 163 N C 1.923 177.464 175.510 0.052 0.000 1.016 163 N CA 1.441 54.475 53.050 -0.027 0.000 0.866 163 N CB -0.421 38.039 38.487 -0.045 0.000 0.980 163 N HN 0.796 nan 8.380 nan 0.000 0.430 164 Q N 0.122 119.963 119.800 0.068 0.000 2.050 164 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 164 Q C 1.679 177.808 176.000 0.215 0.000 0.980 164 Q CA 1.254 57.134 55.803 0.129 0.000 0.840 164 Q CB -0.226 28.604 28.738 0.153 0.000 0.898 164 Q HN 0.466 nan 8.270 nan 0.000 0.424 165 Y N 0.575 120.891 120.300 0.027 0.000 2.165 165 Y HA -0.235 4.316 4.550 0.002 0.000 0.286 165 Y C 2.572 178.553 175.900 0.135 0.000 1.155 165 Y CA 1.335 59.462 58.100 0.046 0.000 1.164 165 Y CB 0.084 38.609 38.460 0.108 0.000 0.978 165 Y HN 0.150 nan 8.280 nan 0.000 0.513 166 K N -0.184 120.438 120.400 0.371 0.000 2.097 166 K HA -0.146 4.175 4.320 0.002 0.000 0.205 166 K C 2.124 178.811 176.600 0.145 0.000 1.050 166 K CA 1.488 57.958 56.287 0.304 0.000 0.938 166 K CB -0.080 32.541 32.500 0.201 0.000 0.718 166 K HN 0.105 nan 8.250 nan 0.000 0.442 167 S N 1.141 116.902 115.700 0.102 0.000 2.387 167 S HA -0.071 4.400 4.470 0.002 0.000 0.226 167 S C 0.982 175.605 174.600 0.038 0.000 1.026 167 S CA 1.033 59.265 58.200 0.054 0.000 0.972 167 S CB -0.058 63.165 63.200 0.039 0.000 0.814 167 S HN 0.389 nan 8.310 nan 0.000 0.477 168 E N 0.660 120.876 120.200 0.026 0.000 2.463 168 E HA 0.181 4.532 4.350 0.002 0.000 0.191 168 E C 1.094 177.689 176.600 -0.009 0.000 1.083 168 E CA 0.138 56.525 56.400 -0.021 0.000 0.872 168 E CB -0.249 29.389 29.700 -0.103 0.000 0.966 168 E HN 0.512 nan 8.360 nan 0.000 0.491 169 G N 2.512 111.337 108.800 0.043 0.000 2.233 169 G HA2 -0.358 3.603 3.960 0.002 0.000 0.270 169 G HA3 -0.358 3.603 3.960 0.002 0.000 0.270 169 G C 0.049 174.998 174.900 0.082 0.000 1.011 169 G CA 0.434 45.576 45.100 0.069 0.000 0.762 169 G HN 0.222 nan 8.290 nan 0.000 0.511 170 K N 0.112 120.539 120.400 0.044 0.000 2.350 170 K HA 0.132 4.453 4.320 0.002 0.000 0.279 170 K C 0.511 177.212 176.600 0.170 0.000 1.027 170 K CA -0.225 56.065 56.287 0.004 0.000 0.969 170 K CB 0.534 32.802 32.500 -0.387 0.000 0.954 170 K HN 0.347 nan 8.250 nan 0.000 0.474 171 N N 2.913 121.747 118.700 0.223 0.000 2.521 171 N HA 0.082 4.823 4.740 0.002 0.000 0.236 171 N C -1.115 174.511 175.510 0.193 0.000 1.067 171 N CA -0.435 52.756 53.050 0.235 0.000 0.939 171 N CB 0.598 39.192 38.487 0.177 0.000 1.201 171 N HN 0.133 nan 8.380 nan 0.000 0.511 172 V N 4.689 124.621 119.914 0.029 0.000 2.389 172 V HA 0.034 4.155 4.120 0.002 0.000 0.264 172 V C 1.450 177.524 176.094 -0.033 0.000 1.049 172 V CA -0.349 61.865 62.300 -0.144 0.000 0.932 172 V CB 1.146 32.546 31.823 -0.705 0.000 1.011 172 V HN 0.522 nan 8.190 nan 0.000 0.475 173 V N 3.769 123.662 119.914 -0.035 0.000 2.427 173 V HA -0.025 4.096 4.120 0.002 0.000 0.248 173 V C 0.929 176.916 176.094 -0.178 0.000 1.051 173 V CA 1.640 63.895 62.300 -0.076 0.000 1.048 173 V CB -0.198 31.557 31.823 -0.113 0.000 0.666 173 V HN 0.990 nan 8.190 nan 0.000 0.456 174 S N -1.469 114.091 115.700 -0.233 0.000 2.543 174 S HA 0.777 5.248 4.470 0.002 0.000 0.274 174 S C -0.981 173.496 174.600 -0.205 0.000 1.149 174 S CA -0.154 57.808 58.200 -0.396 0.000 0.866 174 S CB 1.942 64.600 63.200 -0.903 0.000 1.111 174 S HN 0.738 nan 8.310 nan 0.000 0.457 175 A N 1.666 124.436 122.820 -0.084 0.000 2.357 175 A HA 0.759 5.080 4.320 0.002 0.000 0.295 175 A C -1.139 176.564 177.584 0.199 0.000 1.121 175 A CA -0.594 51.360 52.037 -0.138 0.000 0.742 175 A CB 1.031 19.645 19.000 -0.644 0.000 1.181 175 A HN 1.175 nan 8.150 nan 0.000 0.454 176 L N 1.795 123.107 121.223 0.148 0.000 2.295 176 L HA 0.709 5.050 4.340 0.002 0.000 0.285 176 L C -0.124 176.830 176.870 0.140 0.000 1.035 176 L CA -0.134 54.753 54.840 0.080 0.000 0.806 176 L CB 1.694 43.614 42.059 -0.232 0.000 1.214 176 L HN 0.758 nan 8.230 nan 0.000 0.426 177 Q N 4.332 124.229 119.800 0.162 0.000 2.316 177 Q HA 0.620 4.961 4.340 0.002 0.000 0.264 177 Q C -1.954 174.146 176.000 0.166 0.000 0.987 177 Q CA -0.157 55.790 55.803 0.240 0.000 0.852 177 Q CB 1.478 30.401 28.738 0.309 0.000 1.287 177 Q HN 0.738 nan 8.270 nan 0.000 0.448 178 L N 3.749 125.082 121.223 0.183 0.000 2.316 178 L HA 0.524 4.865 4.340 0.002 0.000 0.280 178 L C -1.023 175.910 176.870 0.106 0.000 1.006 178 L CA -0.625 54.282 54.840 0.111 0.000 0.836 178 L CB 1.623 43.744 42.059 0.103 0.000 1.221 178 L HN 0.634 nan 8.230 nan 0.000 0.418 179 D N 6.508 126.964 120.400 0.095 0.000 2.336 179 D HA 0.461 5.102 4.640 0.002 0.000 0.248 179 D C -0.553 175.816 176.300 0.116 0.000 1.326 179 D CA -0.199 53.878 54.000 0.129 0.000 0.973 179 D CB 0.973 41.936 40.800 0.271 0.000 1.255 179 D HN 0.438 nan 8.370 nan 0.000 0.558 180 M N 1.976 121.554 119.600 -0.038 0.000 4.035 180 M HA -0.166 4.315 4.480 0.002 0.000 0.157 180 M C -0.044 175.978 176.300 -0.463 0.000 1.530 180 M CA 0.670 55.880 55.300 -0.149 0.000 1.093 180 M CB -1.247 31.342 32.600 -0.019 0.000 1.345 180 M HN 0.475 nan 8.290 nan 0.000 0.206 181 T N -3.064 111.208 114.554 -0.470 0.000 3.144 181 T HA 0.298 4.649 4.350 0.002 0.000 0.290 181 T C 0.413 174.902 174.700 -0.353 0.000 0.966 181 T CA 0.123 61.694 62.100 -0.882 0.000 0.907 181 T CB 0.142 68.514 68.868 -0.826 0.000 1.152 181 T HN 0.581 nan 8.240 nan 0.000 0.532 182 N N 0.770 119.430 118.700 -0.065 0.000 2.351 182 N HA 0.261 5.002 4.740 0.002 0.000 0.254 182 N C -1.515 174.116 175.510 0.201 0.000 1.241 182 N CA -0.620 52.511 53.050 0.135 0.000 0.883 182 N CB 0.413 38.942 38.487 0.070 0.000 1.202 182 N HN 0.576 nan 8.380 nan 0.000 0.512 183 Y N 0.394 120.714 120.300 0.034 0.000 2.322 183 Y HA 0.349 4.901 4.550 0.002 0.000 0.324 183 Y C -0.777 174.939 175.900 -0.308 0.000 1.027 183 Y CA -1.067 56.955 58.100 -0.129 0.000 1.179 183 Y CB 0.876 39.272 38.460 -0.106 0.000 1.136 183 Y HN -0.184 nan 8.280 nan 0.000 0.449 184 K N 4.380 124.176 120.400 -1.006 0.000 2.150 184 K HA 0.314 4.635 4.320 0.002 0.000 0.261 184 K C 0.794 176.948 176.600 -0.743 0.000 1.127 184 K CA 0.260 55.966 56.287 -0.967 0.000 0.989 184 K CB -0.009 31.911 32.500 -0.967 0.000 1.475 184 K HN 1.013 nan 8.250 nan 0.000 0.391 185 G N 1.353 109.864 108.800 -0.482 0.000 2.939 185 G HA2 0.004 3.965 3.960 0.002 0.000 0.210 185 G HA3 0.004 3.965 3.960 0.002 0.000 0.210 185 G C 0.004 174.845 174.900 -0.098 0.000 1.160 185 G CA -0.046 44.904 45.100 -0.251 0.000 0.770 185 G HN 0.499 nan 8.290 nan 0.000 0.543 186 S N -1.573 114.078 115.700 -0.083 0.000 2.745 186 S HA 0.626 5.097 4.470 0.002 0.000 0.306 186 S C 1.247 175.824 174.600 -0.039 0.000 1.137 186 S CA -0.003 58.186 58.200 -0.020 0.000 0.900 186 S CB 1.654 64.882 63.200 0.047 0.000 1.176 186 S HN 0.177 nan 8.310 nan 0.000 0.520 187 A N -0.016 122.797 122.820 -0.011 0.000 1.929 187 A HA 0.064 4.385 4.320 0.002 0.000 0.216 187 A C 0.748 178.328 177.584 -0.007 0.000 1.176 187 A CA 1.102 53.129 52.037 -0.017 0.000 0.628 187 A CB -0.496 18.500 19.000 -0.007 0.000 0.816 187 A HN 0.714 nan 8.150 nan 0.000 0.444 188 Q N 0.418 120.226 119.800 0.014 0.000 2.417 188 Q HA 0.227 4.568 4.340 0.002 0.000 0.241 188 Q C 0.143 176.172 176.000 0.049 0.000 1.008 188 Q CA 0.281 56.095 55.803 0.019 0.000 0.901 188 Q CB 0.605 29.360 28.738 0.029 0.000 1.259 188 Q HN 0.369 nan 8.270 nan 0.000 0.489 189 D N -0.224 120.198 120.400 0.037 0.000 2.216 189 D HA 0.029 4.670 4.640 0.002 0.000 0.208 189 D C -0.220 176.078 176.300 -0.003 0.000 0.960 189 D CA 0.852 54.895 54.000 0.072 0.000 0.861 189 D CB 0.615 41.403 40.800 -0.021 0.000 0.985 189 D HN 0.173 nan 8.370 nan 0.000 0.493 190 V N 1.261 121.112 119.914 -0.105 0.000 2.709 190 V HA 0.331 4.452 4.120 0.002 0.000 0.308 190 V C -0.359 175.612 176.094 -0.205 0.000 1.062 190 V CA -0.780 61.366 62.300 -0.256 0.000 0.901 190 V CB 2.936 34.394 31.823 -0.609 0.000 1.003 190 V HN -0.260 nan 8.190 nan 0.000 0.425 191 V N 4.760 124.575 119.914 -0.164 0.000 2.407 191 V HA 0.501 4.622 4.120 0.002 0.000 0.291 191 V C -0.741 175.237 176.094 -0.193 0.000 1.018 191 V CA -0.494 61.748 62.300 -0.098 0.000 0.842 191 V CB 1.528 33.438 31.823 0.144 0.000 0.996 191 V HN 0.678 nan 8.190 nan 0.000 0.426 192 F N 4.897 124.768 119.950 -0.132 0.000 2.420 192 F HA 0.458 4.986 4.527 0.001 0.000 0.352 192 F C 0.539 176.370 175.800 0.051 0.000 1.108 192 F CA -0.612 57.342 58.000 -0.076 0.000 1.162 192 F CB 0.865 39.757 39.000 -0.178 0.000 1.118 192 F HN 0.221 nan 8.300 nan 0.000 0.510 193 I N 3.025 123.693 120.570 0.163 0.000 2.471 193 I HA 0.024 4.195 4.170 0.002 0.000 0.286 193 I C 1.366 177.560 176.117 0.128 0.000 1.079 193 I CA 0.101 61.450 61.300 0.082 0.000 1.398 193 I CB 0.789 38.729 38.000 -0.099 0.000 1.403 193 I HN 0.717 nan 8.210 nan 0.000 0.530 194 T N 0.394 115.033 114.554 0.142 0.000 3.060 194 T HA 0.072 4.423 4.350 0.002 0.000 0.249 194 T C 0.303 175.031 174.700 0.047 0.000 1.079 194 T CA -0.398 61.774 62.100 0.119 0.000 1.013 194 T CB -0.188 68.757 68.868 0.128 0.000 0.975 194 T HN 0.598 nan 8.240 nan 0.000 0.518 195 D N 0.219 120.644 120.400 0.042 0.000 2.163 195 D HA 0.202 4.843 4.640 0.002 0.000 0.248 195 D C -0.352 175.990 176.300 0.070 0.000 1.035 195 D CA -1.125 52.868 54.000 -0.010 0.000 0.872 195 D CB 0.568 41.378 40.800 0.016 0.000 1.183 195 D HN 0.198 nan 8.370 nan 0.000 0.445 196 Y N -1.215 118.910 120.300 -0.292 0.000 4.490 196 Y HA -0.265 4.286 4.550 0.002 0.000 0.233 196 Y C 0.433 176.076 175.900 -0.429 0.000 1.101 196 Y CA 1.244 58.959 58.100 -0.643 0.000 2.010 196 Y CB -2.174 36.118 38.460 -0.281 0.000 1.622 196 Y HN 0.797 nan 8.280 nan 0.000 0.675 197 T N -3.896 110.587 114.554 -0.119 0.000 2.883 197 T HA 0.412 4.764 4.350 0.002 0.000 0.296 197 T C -0.910 173.913 174.700 0.205 0.000 1.117 197 T CA -0.936 61.260 62.100 0.160 0.000 1.006 197 T CB 2.788 71.739 68.868 0.138 0.000 1.191 197 T HN 0.163 nan 8.240 nan 0.000 0.508 198 D N 0.906 121.485 120.400 0.299 0.000 2.280 198 D HA 0.183 4.824 4.640 0.002 0.000 0.243 198 D C 1.457 177.873 176.300 0.192 0.000 1.129 198 D CA -0.186 53.979 54.000 0.275 0.000 0.848 198 D CB 1.717 42.722 40.800 0.342 0.000 1.107 198 D HN 0.657 nan 8.370 nan 0.000 0.471 199 S N 3.882 119.660 115.700 0.130 0.000 2.382 199 S HA -0.181 4.290 4.470 0.002 0.000 0.228 199 S C 1.426 176.079 174.600 0.090 0.000 1.027 199 S CA 0.627 58.874 58.200 0.078 0.000 0.991 199 S CB -0.047 63.176 63.200 0.039 0.000 0.823 199 S HN 0.515 nan 8.310 nan 0.000 0.469 200 N N 0.994 119.770 118.700 0.126 0.000 2.142 200 N HA 0.002 4.743 4.740 0.002 0.000 0.186 200 N C 1.447 177.098 175.510 0.235 0.000 1.023 200 N CA 1.436 54.569 53.050 0.139 0.000 0.852 200 N CB -0.541 38.015 38.487 0.115 0.000 0.998 200 N HN 0.626 nan 8.380 nan 0.000 0.424 201 F N 1.761 121.757 119.950 0.077 0.000 2.146 201 F HA -0.174 4.354 4.527 0.002 0.000 0.298 201 F C 2.216 178.080 175.800 0.107 0.000 1.096 201 F CA 0.921 58.986 58.000 0.108 0.000 1.275 201 F CB -0.036 39.026 39.000 0.104 0.000 1.008 201 F HN -0.039 nan 8.300 nan 0.000 0.480 202 T N 0.371 114.904 114.554 -0.036 0.000 2.708 202 T HA -0.207 4.144 4.350 0.002 0.000 0.266 202 T C 1.779 176.287 174.700 -0.319 0.000 1.037 202 T CA 1.309 63.242 62.100 -0.278 0.000 1.146 202 T CB -0.285 68.517 68.868 -0.110 0.000 0.865 202 T HN 0.255 nan 8.240 nan 0.000 0.435 203 Q N 0.001 119.741 119.800 -0.099 0.000 2.167 203 Q HA -0.058 4.283 4.340 0.002 0.000 0.202 203 Q C 1.947 177.909 176.000 -0.063 0.000 0.970 203 Q CA 1.186 56.937 55.803 -0.087 0.000 0.855 203 Q CB -0.516 28.220 28.738 -0.004 0.000 0.911 203 Q HN 0.766 nan 8.270 nan 0.000 0.438 204 Y N 0.866 121.130 120.300 -0.060 0.000 2.181 204 Y HA -0.183 4.368 4.550 0.002 0.000 0.288 204 Y C 1.970 177.839 175.900 -0.052 0.000 1.146 204 Y CA 1.213 59.321 58.100 0.014 0.000 1.164 204 Y CB -0.221 38.341 38.460 0.170 0.000 0.982 204 Y HN 0.004 nan 8.280 nan 0.000 0.515 205 L N 0.060 121.141 121.223 -0.237 0.000 2.083 205 L HA -0.212 4.129 4.340 0.002 0.000 0.209 205 L C 2.660 179.251 176.870 -0.465 0.000 1.083 205 L CA 1.900 56.519 54.840 -0.369 0.000 0.752 205 L CB -1.051 40.787 42.059 -0.369 0.000 0.899 205 L HN 0.444 nan 8.230 nan 0.000 0.433 206 T N -3.637 110.520 114.554 -0.662 0.000 2.915 206 T HA -0.189 4.162 4.350 0.002 0.000 0.269 206 T C 1.712 176.184 174.700 -0.379 0.000 1.071 206 T CA 0.909 62.555 62.100 -0.755 0.000 1.132 206 T CB -0.132 68.257 68.868 -0.799 0.000 0.878 206 T HN 0.390 nan 8.240 nan 0.000 0.479 207 Q N 0.387 120.016 119.800 -0.284 0.000 2.172 207 Q HA 0.199 4.540 4.340 0.002 0.000 0.200 207 Q C 2.388 178.258 176.000 -0.217 0.000 0.964 207 Q CA 0.921 56.609 55.803 -0.191 0.000 0.855 207 Q CB -0.301 28.340 28.738 -0.161 0.000 0.918 207 Q HN 0.499 nan 8.270 nan 0.000 0.444 208 L N 0.000 121.054 121.223 -0.282 0.000 2.083 208 L HA -0.174 4.167 4.340 0.002 0.000 0.209 208 L C 2.423 179.281 176.870 -0.019 0.000 1.083 208 L CA 0.978 55.743 54.840 -0.124 0.000 0.752 208 L CB -0.313 41.694 42.059 -0.088 0.000 0.899 208 L HN 0.355 nan 8.230 nan 0.000 0.433 209 M N -0.673 118.889 119.600 -0.064 0.000 2.132 209 M HA -0.196 4.285 4.480 0.002 0.000 0.263 209 M C 1.768 178.097 176.300 0.049 0.000 1.065 209 M CA 1.506 56.814 55.300 0.013 0.000 1.122 209 M CB -0.551 32.047 32.600 -0.004 0.000 1.365 209 M HN 0.197 nan 8.290 nan 0.000 0.411 210 D N 0.272 120.692 120.400 0.033 0.000 2.123 210 D HA -0.180 4.461 4.640 0.002 0.000 0.196 210 D C 1.850 178.115 176.300 -0.059 0.000 0.992 210 D CA 1.410 55.433 54.000 0.039 0.000 0.833 210 D CB -0.210 40.612 40.800 0.036 0.000 0.954 210 D HN 0.359 nan 8.370 nan 0.000 0.455 211 E N -0.622 119.473 120.200 -0.174 0.000 2.051 211 E HA -0.112 4.239 4.350 0.002 0.000 0.189 211 E C 1.381 177.756 176.600 -0.375 0.000 0.979 211 E CA 1.037 57.216 56.400 -0.368 0.000 0.803 211 E CB -0.127 29.176 29.700 -0.662 0.000 0.761 211 E HN 0.311 nan 8.360 nan 0.000 0.451 212 Y N -0.822 119.461 120.300 -0.028 0.000 2.507 212 Y HA 0.366 4.917 4.550 0.001 0.000 0.263 212 Y C 0.654 176.543 175.900 -0.019 0.000 1.093 212 Y CA 0.167 58.252 58.100 -0.026 0.000 1.285 212 Y CB 0.680 39.119 38.460 -0.034 0.000 1.115 212 Y HN -0.075 nan 8.280 nan 0.000 0.533 213 L N 2.019 123.312 121.223 0.116 0.000 2.913 213 L HA 0.269 4.610 4.340 0.002 0.000 0.283 213 L C -1.654 175.248 176.870 0.052 0.000 1.336 213 L CA -0.992 53.888 54.840 0.066 0.000 0.815 213 L CB 0.895 42.976 42.059 0.037 0.000 1.188 213 L HN -0.103 nan 8.230 nan 0.000 0.551 214 P HA -0.224 nan 4.420 nan 0.000 0.217 214 P C 1.461 178.771 177.300 0.017 0.000 1.148 214 P CA 1.563 64.680 63.100 0.027 0.000 0.828 214 P CB 0.262 31.967 31.700 0.008 0.000 0.783 215 S N -1.334 114.373 115.700 0.012 0.000 2.515 215 S HA 0.007 4.478 4.470 0.002 0.000 0.231 215 S C 1.053 175.651 174.600 -0.004 0.000 0.987 215 S CA -0.013 58.188 58.200 0.001 0.000 0.936 215 S CB -1.045 62.156 63.200 0.002 0.000 0.766 215 S HN 0.049 nan 8.310 nan 0.000 0.528 216 L N 2.436 123.663 121.223 0.006 0.000 2.399 216 L HA 0.446 4.787 4.340 0.002 0.000 0.266 216 L C 0.503 177.373 176.870 -0.001 0.000 1.114 216 L CA -0.598 54.241 54.840 -0.000 0.000 0.804 216 L CB 1.365 43.417 42.059 -0.012 0.000 1.146 216 L HN 0.246 nan 8.230 nan 0.000 0.451 217 T N -1.123 113.413 114.554 -0.030 0.000 2.888 217 T HA 0.641 4.992 4.350 0.002 0.000 0.284 217 T C -0.758 173.918 174.700 -0.040 0.000 1.017 217 T CA -0.627 61.406 62.100 -0.111 0.000 1.022 217 T CB 1.451 70.256 68.868 -0.105 0.000 1.013 217 T HN 0.465 nan 8.240 nan 0.000 0.465 218 Y N -0.506 119.777 120.300 -0.029 0.000 2.576 218 Y HA 0.894 5.445 4.550 0.001 0.000 0.346 218 Y C 0.036 175.882 175.900 -0.090 0.000 1.018 218 Y CA -1.352 56.704 58.100 -0.073 0.000 1.050 218 Y CB 1.325 39.781 38.460 -0.006 0.000 1.280 218 Y HN 1.020 nan 8.280 nan 0.000 0.474 219 G N 0.735 109.550 108.800 0.026 0.000 3.086 219 G HA2 0.733 4.694 3.960 0.002 0.000 0.282 219 G HA3 0.733 4.694 3.960 0.002 0.000 0.282 219 G C -2.232 172.480 174.900 -0.314 0.000 1.343 219 G CA -1.105 43.989 45.100 -0.010 0.000 0.895 219 G HN 0.502 nan 8.290 nan 0.000 0.557 220 F N -0.803 119.291 119.950 0.240 0.000 2.599 220 F HA 0.711 5.239 4.527 0.002 0.000 0.311 220 F C -0.339 175.563 175.800 0.170 0.000 1.076 220 F CA -0.599 57.535 58.000 0.223 0.000 0.937 220 F CB 3.005 42.113 39.000 0.181 0.000 1.282 220 F HN 0.423 nan 8.300 nan 0.000 0.460 221 D N -0.798 119.797 120.400 0.325 0.000 2.713 221 D HA 0.476 5.117 4.640 0.002 0.000 0.306 221 D C -1.425 174.956 176.300 0.135 0.000 1.299 221 D CA -0.169 53.961 54.000 0.216 0.000 0.823 221 D CB 2.288 43.227 40.800 0.232 0.000 1.353 221 D HN 0.594 nan 8.370 nan 0.000 0.447 222 T N -2.466 112.115 114.554 0.044 0.000 2.906 222 T HA 0.463 4.814 4.350 0.002 0.000 0.295 222 T C 0.731 175.288 174.700 -0.237 0.000 1.075 222 T CA -0.487 61.585 62.100 -0.047 0.000 1.005 222 T CB 1.103 69.946 68.868 -0.042 0.000 1.136 222 T HN 0.413 nan 8.240 nan 0.000 0.498 223 c N 0.261 118.695 118.600 -0.277 0.000 2.519 223 c HA 0.591 5.162 4.570 0.002 0.000 0.281 223 c C 2.416 176.252 174.090 -0.424 0.000 1.331 223 c CA 1.040 57.037 56.329 -0.553 0.000 1.725 223 c CB -1.131 41.056 42.510 -0.537 0.000 2.079 223 c HN 1.363 nan 8.230 nan 0.000 0.496 224 G N -0.806 107.914 108.800 -0.133 0.000 2.179 224 G HA2 -0.153 3.808 3.960 0.002 0.000 0.220 224 G HA3 -0.153 3.808 3.960 0.002 0.000 0.220 224 G C -0.086 174.985 174.900 0.285 0.000 0.990 224 G CA 0.527 45.664 45.100 0.062 0.000 0.646 224 G HN 0.947 nan 8.290 nan 0.000 0.517 225 Y N -3.935 116.373 120.300 0.013 0.000 2.818 225 Y HA 0.736 5.287 4.550 0.002 0.000 0.341 225 Y C -0.061 175.721 175.900 -0.198 0.000 1.283 225 Y CA -1.556 56.556 58.100 0.019 0.000 1.075 225 Y CB 0.514 38.945 38.460 -0.048 0.000 1.370 225 Y HN 1.057 nan 8.280 nan 0.000 0.448 226 A N 0.823 123.314 122.820 -0.548 0.000 2.906 226 A HA 0.369 4.690 4.320 0.002 0.000 0.289 226 A C 0.984 178.199 177.584 -0.615 0.000 1.675 226 A CA 0.128 51.586 52.037 -0.965 0.000 1.372 226 A CB -1.709 16.766 19.000 -0.874 0.000 1.091 226 A HN 1.279 nan 8.150 nan 0.000 0.579 227 c N 0.205 118.346 118.600 -0.765 0.000 2.539 227 c HA 0.458 5.029 4.570 0.002 0.000 0.268 227 c C 1.086 175.038 174.090 -0.229 0.000 1.395 227 c CA 0.338 56.321 56.329 -0.577 0.000 1.757 227 c CB -1.471 40.596 42.510 -0.739 0.000 1.851 227 c HN 0.688 nan 8.230 nan 0.000 0.545 228 S N -0.744 114.821 115.700 -0.225 0.000 2.672 228 S HA 0.269 4.740 4.470 0.002 0.000 0.271 228 S C -0.229 174.250 174.600 -0.201 0.000 1.171 228 S CA -0.328 57.830 58.200 -0.070 0.000 0.817 228 S CB 0.869 64.196 63.200 0.212 0.000 1.150 228 S HN 0.339 nan 8.310 nan 0.000 0.478 229 D N 1.186 121.560 120.400 -0.043 0.000 2.271 229 D HA -0.162 4.479 4.640 0.002 0.000 0.207 229 D C 1.607 177.906 176.300 -0.001 0.000 0.983 229 D CA 1.410 55.328 54.000 -0.138 0.000 0.878 229 D CB -0.366 40.307 40.800 -0.212 0.000 0.920 229 D HN 0.726 nan 8.370 nan 0.000 0.479 230 H N 0.634 119.781 119.070 0.128 0.000 2.422 230 H HA 0.024 4.581 4.556 0.002 0.000 0.298 230 H C 1.936 177.404 175.328 0.232 0.000 1.098 230 H CA 1.270 57.472 56.048 0.257 0.000 1.315 230 H CB -0.585 29.294 29.762 0.194 0.000 1.382 230 H HN 0.082 nan 8.280 nan 0.000 0.523 231 A N 1.214 123.703 122.820 -0.552 0.000 1.972 231 A HA -0.153 4.168 4.320 0.002 0.000 0.219 231 A C 2.711 180.248 177.584 -0.077 0.000 1.169 231 A CA 1.660 53.493 52.037 -0.339 0.000 0.635 231 A CB -0.706 17.853 19.000 -0.734 0.000 0.810 231 A HN 0.483 nan 8.150 nan 0.000 0.446 232 S N -1.302 114.285 115.700 -0.187 0.000 2.368 232 S HA -0.194 4.277 4.470 0.002 0.000 0.225 232 S C 1.566 176.048 174.600 -0.196 0.000 1.030 232 S CA 1.421 59.461 58.200 -0.266 0.000 0.999 232 S CB -0.467 62.436 63.200 -0.496 0.000 0.844 232 S HN 0.812 nan 8.310 nan 0.000 0.459 233 W N 0.801 122.152 121.300 0.086 0.000 2.409 233 W HA -0.035 4.626 4.660 0.002 0.000 0.299 233 W C 2.473 179.148 176.519 0.261 0.000 1.203 233 W CA 1.022 58.498 57.345 0.218 0.000 1.298 233 W CB -0.675 28.922 29.460 0.228 0.000 1.127 233 W HN 0.438 nan 8.180 nan 0.000 0.528 234 H N 0.686 119.970 119.070 0.357 0.000 2.290 234 H HA -0.164 4.393 4.556 0.002 0.000 0.298 234 H C 1.909 177.336 175.328 0.166 0.000 1.087 234 H CA 2.271 58.484 56.048 0.275 0.000 1.291 234 H CB -0.435 29.504 29.762 0.295 0.000 1.369 234 H HN -0.124 nan 8.280 nan 0.000 0.492 235 N N 0.116 118.918 118.700 0.170 0.000 2.453 235 N HA -0.058 4.683 4.740 0.002 0.000 0.183 235 N C 1.446 176.927 175.510 -0.047 0.000 1.041 235 N CA 0.971 54.049 53.050 0.046 0.000 0.900 235 N CB -0.282 38.250 38.487 0.076 0.000 0.961 235 N HN 0.526 nan 8.380 nan 0.000 0.443 236 A N -0.269 122.533 122.820 -0.031 0.000 2.251 236 A HA 0.417 4.738 4.320 0.002 0.000 0.209 236 A C 1.430 178.836 177.584 -0.297 0.000 1.187 236 A CA 0.733 52.708 52.037 -0.104 0.000 0.823 236 A CB -0.175 18.835 19.000 0.017 0.000 0.846 236 A HN 0.279 nan 8.150 nan 0.000 0.486 237 G N -2.366 106.293 108.800 -0.235 0.000 2.131 237 G HA2 -0.225 3.736 3.960 0.002 0.000 0.223 237 G HA3 -0.225 3.736 3.960 0.002 0.000 0.223 237 G C -0.273 174.478 174.900 -0.248 0.000 0.990 237 G CA 0.155 45.080 45.100 -0.291 0.000 0.671 237 G HN 0.372 nan 8.290 nan 0.000 0.521 238 Y N -0.271 120.108 120.300 0.132 0.000 2.420 238 Y HA 0.585 5.136 4.550 0.002 0.000 0.334 238 Y C -2.082 173.935 175.900 0.194 0.000 1.094 238 Y CA -2.897 55.313 58.100 0.182 0.000 1.126 238 Y CB 1.450 40.099 38.460 0.314 0.000 1.217 238 Y HN -0.068 nan 8.280 nan 0.000 0.462 239 P HA 0.320 nan 4.420 nan 0.000 0.271 239 P C -1.125 176.403 177.300 0.380 0.000 1.226 239 P CA 0.139 63.406 63.100 0.279 0.000 0.765 239 P CB 0.626 32.385 31.700 0.098 0.000 0.835 240 A N 2.789 125.935 122.820 0.543 0.000 2.469 240 A HA 0.920 5.241 4.320 0.002 0.000 0.299 240 A C -1.204 176.674 177.584 0.489 0.000 1.098 240 A CA -0.564 51.816 52.037 0.572 0.000 0.737 240 A CB 1.846 21.176 19.000 0.550 0.000 1.312 240 A HN 0.514 nan 8.150 nan 0.000 0.414 241 A N 0.627 123.615 122.820 0.280 0.000 2.606 241 A HA 0.835 5.156 4.320 0.002 0.000 0.293 241 A C -1.022 176.532 177.584 -0.049 0.000 1.082 241 A CA -0.216 51.787 52.037 -0.056 0.000 0.685 241 A CB 1.425 20.020 19.000 -0.674 0.000 1.284 241 A HN 1.606 nan 8.150 nan 0.000 0.408 242 M N 2.709 122.260 119.600 -0.082 0.000 2.150 242 M HA 0.380 4.861 4.480 0.002 0.000 0.255 242 M C -2.991 173.296 176.300 -0.022 0.000 0.963 242 M CA -1.649 53.590 55.300 -0.102 0.000 1.033 242 M CB 2.430 34.799 32.600 -0.386 0.000 2.007 242 M HN 0.442 nan 8.290 nan 0.000 0.462 243 P HA 0.261 nan 4.420 nan 0.000 0.287 243 P C -1.487 175.879 177.300 0.111 0.000 1.281 243 P CA -0.087 62.881 63.100 -0.219 0.000 0.781 243 P CB 0.673 32.191 31.700 -0.303 0.000 0.903 244 F N 3.037 122.942 119.950 -0.075 0.000 2.470 244 F HA 0.218 4.746 4.527 0.002 0.000 0.329 244 F C 1.830 177.658 175.800 0.046 0.000 1.072 244 F CA -1.065 56.902 58.000 -0.055 0.000 0.989 244 F CB 1.670 40.656 39.000 -0.024 0.000 1.193 244 F HN 0.435 nan 8.300 nan 0.000 0.481 245 E N 1.079 120.712 120.200 -0.945 0.000 2.267 245 E HA -0.002 4.349 4.350 0.002 0.000 0.197 245 E C 0.011 176.574 176.600 -0.062 0.000 0.998 245 E CA 1.127 57.251 56.400 -0.459 0.000 0.830 245 E CB -0.037 29.329 29.700 -0.556 0.000 0.751 245 E HN 0.517 nan 8.360 nan 0.000 0.491 246 S N -1.392 114.226 115.700 -0.137 0.000 2.680 246 S HA 0.298 4.769 4.470 0.002 0.000 0.276 246 S C -1.067 173.741 174.600 0.347 0.000 1.189 246 S CA -1.250 57.029 58.200 0.132 0.000 0.909 246 S CB 0.906 64.161 63.200 0.092 0.000 1.227 246 S HN -0.041 nan 8.310 nan 0.000 0.501 247 K N 0.488 121.056 120.400 0.280 0.000 2.355 247 K HA 0.281 4.602 4.320 0.002 0.000 0.270 247 K C 0.763 177.621 176.600 0.430 0.000 1.003 247 K CA -0.203 56.276 56.287 0.320 0.000 0.957 247 K CB -0.002 32.633 32.500 0.226 0.000 0.939 247 K HN 0.661 nan 8.250 nan 0.000 0.482 248 F N 3.360 123.480 119.950 0.283 0.000 2.154 248 F HA -0.292 4.236 4.527 0.002 0.000 0.301 248 F C 1.865 177.892 175.800 0.379 0.000 1.087 248 F CA 2.030 60.200 58.000 0.283 0.000 1.274 248 F CB 0.058 39.136 39.000 0.130 0.000 1.009 248 F HN 0.661 nan 8.300 nan 0.000 0.485 249 N N -0.724 118.199 118.700 0.372 0.000 2.494 249 N HA -0.118 4.623 4.740 0.002 0.000 0.182 249 N C 0.242 175.790 175.510 0.062 0.000 1.076 249 N CA 1.176 54.356 53.050 0.216 0.000 0.908 249 N CB -0.592 38.020 38.487 0.209 0.000 0.967 249 N HN 0.311 nan 8.380 nan 0.000 0.449 250 D N 0.066 120.534 120.400 0.114 0.000 2.462 250 D HA 0.029 4.670 4.640 0.002 0.000 0.221 250 D C 0.030 176.388 176.300 0.097 0.000 1.173 250 D CA -0.435 53.603 54.000 0.064 0.000 0.831 250 D CB -0.355 40.505 40.800 0.101 0.000 1.001 250 D HN 0.464 nan 8.370 nan 0.000 0.499 251 Y N 0.157 120.499 120.300 0.071 0.000 2.511 251 Y HA 0.138 4.689 4.550 0.002 0.000 0.347 251 Y C 0.762 176.594 175.900 -0.113 0.000 1.257 251 Y CA -1.108 57.028 58.100 0.060 0.000 1.469 251 Y CB 0.171 38.684 38.460 0.088 0.000 1.353 251 Y HN -0.286 nan 8.280 nan 0.000 0.617 252 N N 4.786 123.386 118.700 -0.166 0.000 2.256 252 N HA -0.070 4.671 4.740 0.002 0.000 0.277 252 N C -1.625 173.621 175.510 -0.440 0.000 1.362 252 N CA -1.081 51.481 53.050 -0.813 0.000 0.861 252 N CB 0.477 38.621 38.487 -0.571 0.000 1.136 252 N HN 0.597 nan 8.380 nan 0.000 0.492 253 P HA -0.060 nan 4.420 nan 0.000 0.234 253 P C 0.342 177.527 177.300 -0.192 0.000 1.167 253 P CA 0.903 63.786 63.100 -0.362 0.000 0.763 253 P CB 0.329 31.850 31.700 -0.299 0.000 0.835 254 R N 0.097 120.482 120.500 -0.191 0.000 2.334 254 R HA 0.224 4.565 4.340 0.002 0.000 0.216 254 R C 1.293 177.571 176.300 -0.036 0.000 0.905 254 R CA -0.350 55.692 56.100 -0.097 0.000 1.064 254 R CB -0.293 29.946 30.300 -0.101 0.000 1.046 254 R HN 0.319 nan 8.270 nan 0.000 0.508 255 I N -1.225 119.326 120.570 -0.033 0.000 2.813 255 I HA -0.040 4.131 4.170 0.002 0.000 0.287 255 I C -0.017 176.149 176.117 0.081 0.000 1.196 255 I CA 0.285 61.590 61.300 0.008 0.000 1.421 255 I CB 0.097 38.051 38.000 -0.076 0.000 1.365 255 I HN 0.445 nan 8.210 nan 0.000 0.591 256 H N 0.449 119.540 119.070 0.036 0.000 2.992 256 H HA -0.167 4.390 4.556 0.002 0.000 0.266 256 H C -0.015 175.321 175.328 0.013 0.000 1.200 256 H CA 0.517 56.579 56.048 0.023 0.000 1.135 256 H CB -1.674 28.101 29.762 0.023 0.000 1.282 256 H HN 1.009 nan 8.280 nan 0.000 0.351 257 T N -3.989 110.638 114.554 0.123 0.000 2.864 257 T HA 0.335 4.686 4.350 0.002 0.000 0.289 257 T C 1.452 176.181 174.700 0.049 0.000 1.082 257 T CA -0.214 61.929 62.100 0.072 0.000 1.009 257 T CB 1.906 70.802 68.868 0.046 0.000 1.234 257 T HN 0.145 nan 8.240 nan 0.000 0.526 258 T N -1.382 113.193 114.554 0.035 0.000 3.113 258 T HA -0.023 4.328 4.350 0.002 0.000 0.263 258 T C 1.202 175.912 174.700 0.017 0.000 1.143 258 T CA 0.542 62.656 62.100 0.024 0.000 1.090 258 T CB -0.291 68.587 68.868 0.018 0.000 0.922 258 T HN 0.496 nan 8.240 nan 0.000 0.521 259 Q N 1.164 120.972 119.800 0.013 0.000 2.320 259 Q HA 0.166 4.507 4.340 0.002 0.000 0.201 259 Q C 0.179 176.177 176.000 -0.003 0.000 0.910 259 Q CA 0.141 55.945 55.803 0.002 0.000 0.946 259 Q CB -0.053 28.680 28.738 -0.007 0.000 1.062 259 Q HN 0.547 nan 8.270 nan 0.000 0.503 260 D N 2.237 122.642 120.400 0.010 0.000 2.545 260 D HA 0.020 4.661 4.640 0.002 0.000 0.227 260 D C -0.363 175.944 176.300 0.013 0.000 1.150 260 D CA 0.142 54.147 54.000 0.007 0.000 1.046 260 D CB 0.031 40.853 40.800 0.036 0.000 1.098 260 D HN 0.080 nan 8.370 nan 0.000 0.502 261 T N -0.758 113.800 114.554 0.007 0.000 2.940 261 T HA 0.244 4.595 4.350 0.002 0.000 0.288 261 T C 1.120 175.830 174.700 0.018 0.000 1.045 261 T CA -0.945 61.162 62.100 0.012 0.000 1.018 261 T CB 1.342 70.215 68.868 0.008 0.000 1.151 261 T HN 0.040 nan 8.240 nan 0.000 0.529 262 L N 1.565 122.799 121.223 0.019 0.000 2.042 262 L HA 0.129 4.470 4.340 0.002 0.000 0.210 262 L C 2.742 179.631 176.870 0.032 0.000 1.076 262 L CA 2.512 57.369 54.840 0.028 0.000 0.749 262 L CB -1.521 40.552 42.059 0.024 0.000 0.893 262 L HN 0.938 nan 8.230 nan 0.000 0.432 263 A N -0.553 122.280 122.820 0.023 0.000 1.978 263 A HA -0.209 4.112 4.320 0.002 0.000 0.220 263 A C 1.924 179.527 177.584 0.032 0.000 1.170 263 A CA 1.908 53.959 52.037 0.022 0.000 0.636 263 A CB -0.707 18.300 19.000 0.013 0.000 0.810 263 A HN 0.644 nan 8.150 nan 0.000 0.448 264 N N -0.507 118.212 118.700 0.032 0.000 2.398 264 N HA -0.005 4.736 4.740 0.002 0.000 0.188 264 N C 1.319 176.887 175.510 0.097 0.000 1.122 264 N CA 1.010 54.086 53.050 0.043 0.000 0.866 264 N CB 0.210 38.702 38.487 0.007 0.000 0.970 264 N HN 0.712 nan 8.380 nan 0.000 0.462 265 S N -0.349 115.415 115.700 0.107 0.000 3.064 265 S HA 0.164 4.635 4.470 0.002 0.000 0.170 265 S C -0.070 174.607 174.600 0.129 0.000 0.713 265 S CA -0.117 58.199 58.200 0.193 0.000 0.891 265 S CB 0.669 63.945 63.200 0.126 0.000 0.772 265 S HN 0.004 nan 8.310 nan 0.000 0.701 266 D N 1.620 122.069 120.400 0.081 0.000 2.336 266 D HA 0.494 5.135 4.640 0.002 0.000 0.248 266 D C -2.575 173.753 176.300 0.047 0.000 1.326 266 D CA -2.077 51.951 54.000 0.047 0.000 0.973 266 D CB 1.713 42.542 40.800 0.048 0.000 1.255 266 D HN -0.036 nan 8.370 nan 0.000 0.558 267 P HA -0.115 nan 4.420 nan 0.000 0.221 267 P C 1.272 178.590 177.300 0.031 0.000 1.145 267 P CA 1.352 64.470 63.100 0.030 0.000 0.795 267 P CB 0.180 31.893 31.700 0.021 0.000 0.775 268 T N -5.488 109.084 114.554 0.031 0.000 3.067 268 T HA 0.197 4.548 4.350 0.002 0.000 0.261 268 T C 1.695 176.421 174.700 0.043 0.000 1.110 268 T CA 0.713 62.832 62.100 0.031 0.000 1.113 268 T CB -1.133 67.750 68.868 0.025 0.000 0.917 268 T HN 0.216 nan 8.240 nan 0.000 0.499 269 G N 1.346 110.180 108.800 0.056 0.000 2.166 269 G HA2 -0.359 3.602 3.960 0.002 0.000 0.260 269 G HA3 -0.359 3.602 3.960 0.002 0.000 0.260 269 G C 1.184 176.133 174.900 0.082 0.000 0.986 269 G CA 1.193 46.335 45.100 0.070 0.000 0.683 269 G HN 1.173 nan 8.290 nan 0.000 0.527 270 S N -1.017 114.731 115.700 0.081 0.000 2.402 270 S HA -0.129 4.342 4.470 0.002 0.000 0.229 270 S C 1.774 176.454 174.600 0.133 0.000 1.021 270 S CA 1.797 60.047 58.200 0.083 0.000 0.974 270 S CB -0.294 62.943 63.200 0.062 0.000 0.800 270 S HN 0.735 nan 8.310 nan 0.000 0.484 271 H N 2.178 121.277 119.070 0.048 0.000 2.307 271 H HA 0.321 4.878 4.556 0.001 0.000 0.303 271 H C 2.341 177.792 175.328 0.204 0.000 1.073 271 H CA 1.578 57.684 56.048 0.096 0.000 1.338 271 H CB -0.907 28.891 29.762 0.060 0.000 1.389 271 H HN 0.456 nan 8.280 nan 0.000 0.503 272 A N 0.906 123.823 122.820 0.162 0.000 1.978 272 A HA -0.219 4.102 4.320 0.002 0.000 0.220 272 A C 2.291 179.959 177.584 0.140 0.000 1.170 272 A CA 1.854 53.966 52.037 0.126 0.000 0.636 272 A CB -0.637 18.407 19.000 0.075 0.000 0.810 272 A HN 0.519 nan 8.150 nan 0.000 0.448 273 K N 0.103 120.558 120.400 0.092 0.000 2.103 273 K HA -0.205 4.116 4.320 0.002 0.000 0.207 273 K C 1.869 178.481 176.600 0.019 0.000 1.048 273 K CA 1.766 58.087 56.287 0.056 0.000 0.930 273 K CB -0.165 32.360 32.500 0.042 0.000 0.716 273 K HN 0.524 nan 8.250 nan 0.000 0.444 274 K N -0.279 120.101 120.400 -0.033 0.000 2.026 274 K HA -0.128 4.193 4.320 0.002 0.000 0.208 274 K C 1.960 178.401 176.600 -0.265 0.000 1.048 274 K CA 1.815 57.987 56.287 -0.192 0.000 0.929 274 K CB -0.248 32.031 32.500 -0.368 0.000 0.713 274 K HN 0.100 nan 8.250 nan 0.000 0.439 275 F N 1.225 121.087 119.950 -0.148 0.000 2.234 275 F HA -0.141 4.387 4.527 0.002 0.000 0.299 275 F C 2.497 178.269 175.800 -0.046 0.000 1.087 275 F CA 1.045 58.973 58.000 -0.119 0.000 1.340 275 F CB -0.612 38.299 39.000 -0.149 0.000 1.031 275 F HN -0.005 nan 8.300 nan 0.000 0.500 276 T N -0.720 113.912 114.554 0.130 0.000 2.777 276 T HA -0.186 4.165 4.350 0.002 0.000 0.266 276 T C 1.891 176.624 174.700 0.055 0.000 1.040 276 T CA 1.251 63.407 62.100 0.094 0.000 1.141 276 T CB -0.294 68.619 68.868 0.074 0.000 0.868 276 T HN 0.306 nan 8.240 nan 0.000 0.444 277 Q N 0.180 119.990 119.800 0.016 0.000 2.124 277 Q HA -0.029 4.312 4.340 0.002 0.000 0.202 277 Q C 2.337 178.334 176.000 -0.005 0.000 0.977 277 Q CA 0.943 56.743 55.803 -0.004 0.000 0.850 277 Q CB -0.316 28.410 28.738 -0.021 0.000 0.901 277 Q HN 0.321 nan 8.270 nan 0.000 0.429 278 L N 0.348 121.561 121.223 -0.018 0.000 2.056 278 L HA -0.033 4.308 4.340 0.002 0.000 0.207 278 L C 2.072 178.996 176.870 0.091 0.000 1.078 278 L CA 2.258 57.100 54.840 0.004 0.000 0.749 278 L CB -1.004 41.013 42.059 -0.069 0.000 0.901 278 L HN 0.143 nan 8.230 nan 0.000 0.433 279 G N -0.369 108.500 108.800 0.114 0.000 2.442 279 G HA2 -0.285 3.676 3.960 0.002 0.000 0.219 279 G HA3 -0.285 3.676 3.960 0.002 0.000 0.219 279 G C 1.574 176.613 174.900 0.233 0.000 1.141 279 G CA 1.009 46.235 45.100 0.210 0.000 0.763 279 G HN 0.416 nan 8.290 nan 0.000 0.554 280 L N 1.290 122.584 121.223 0.117 0.000 2.027 280 L HA 0.209 4.551 4.340 0.002 0.000 0.206 280 L C 3.087 179.950 176.870 -0.012 0.000 1.074 280 L CA 2.105 56.975 54.840 0.051 0.000 0.745 280 L CB -0.785 41.283 42.059 0.014 0.000 0.898 280 L HN 0.225 nan 8.230 nan 0.000 0.433 281 A N -1.263 121.532 122.820 -0.041 0.000 1.908 281 A HA -0.303 4.018 4.320 0.002 0.000 0.218 281 A C 2.307 179.914 177.584 0.037 0.000 1.181 281 A CA 1.940 53.893 52.037 -0.140 0.000 0.627 281 A CB -1.241 17.659 19.000 -0.168 0.000 0.818 281 A HN 0.671 nan 8.150 nan 0.000 0.445 282 Y N 0.688 121.012 120.300 0.040 0.000 2.114 282 Y HA -0.087 4.464 4.550 0.001 0.000 0.284 282 Y C 2.597 178.570 175.900 0.121 0.000 1.143 282 Y CA 1.383 59.573 58.100 0.150 0.000 1.135 282 Y CB -0.789 37.791 38.460 0.200 0.000 0.980 282 Y HN 0.289 nan 8.280 nan 0.000 0.499 283 A N 0.810 123.558 122.820 -0.119 0.000 1.883 283 A HA -0.183 4.138 4.320 0.002 0.000 0.217 283 A C 2.348 179.842 177.584 -0.150 0.000 1.186 283 A CA 2.214 54.110 52.037 -0.234 0.000 0.624 283 A CB -1.238 17.757 19.000 -0.007 0.000 0.822 283 A HN 0.609 nan 8.150 nan 0.000 0.444 284 I N -0.645 119.815 120.570 -0.184 0.000 2.142 284 I HA -0.222 3.949 4.170 0.002 0.000 0.240 284 I C 2.636 178.730 176.117 -0.039 0.000 1.078 284 I CA 1.410 62.577 61.300 -0.221 0.000 1.343 284 I CB -0.453 37.331 38.000 -0.360 0.000 1.046 284 I HN 0.315 nan 8.210 nan 0.000 0.405 285 E N 0.523 120.709 120.200 -0.023 0.000 2.017 285 E HA -0.201 4.150 4.350 0.002 0.000 0.193 285 E C 2.249 178.880 176.600 0.052 0.000 0.997 285 E CA 1.376 57.820 56.400 0.072 0.000 0.804 285 E CB -0.257 29.566 29.700 0.206 0.000 0.757 285 E HN 0.381 nan 8.360 nan 0.000 0.448 286 M N -0.173 119.417 119.600 -0.017 0.000 2.296 286 M HA -0.036 4.445 4.480 0.002 0.000 0.265 286 M C 2.228 178.449 176.300 -0.133 0.000 1.064 286 M CA 1.101 56.329 55.300 -0.121 0.000 1.109 286 M CB -1.087 31.333 32.600 -0.301 0.000 1.396 286 M HN 0.103 nan 8.290 nan 0.000 0.430 287 G N -1.098 107.652 108.800 -0.082 0.000 2.511 287 G HA2 -0.074 3.887 3.960 0.002 0.000 0.217 287 G HA3 -0.074 3.887 3.960 0.002 0.000 0.217 287 G C 1.480 176.387 174.900 0.011 0.000 1.133 287 G CA 0.464 45.558 45.100 -0.010 0.000 0.792 287 G HN 0.477 nan 8.290 nan 0.000 0.539 288 S N 0.076 115.810 115.700 0.057 0.000 2.575 288 S HA 0.563 5.034 4.470 0.002 0.000 0.215 288 S C 0.909 175.500 174.600 -0.015 0.000 0.966 288 S CA 0.139 58.356 58.200 0.029 0.000 0.911 288 S CB 0.423 63.667 63.200 0.074 0.000 0.780 288 S HN 0.582 nan 8.310 nan 0.000 0.514 289 A N 1.820 124.620 122.820 -0.033 0.000 2.311 289 A HA 0.772 5.093 4.320 0.002 0.000 0.334 289 A C 0.203 177.746 177.584 -0.068 0.000 1.139 289 A CA -0.584 51.428 52.037 -0.043 0.000 0.830 289 A CB 0.913 19.890 19.000 -0.039 0.000 1.234 289 A HN 0.276 nan 8.150 nan 0.000 0.483 290 T N -1.915 112.602 114.554 -0.061 0.000 2.900 290 T HA 0.869 5.220 4.350 0.002 0.000 0.303 290 T C -0.010 174.658 174.700 -0.054 0.000 1.142 290 T CA -0.107 61.953 62.100 -0.068 0.000 1.007 290 T CB 1.356 70.184 68.868 -0.066 0.000 1.156 290 T HN 2.640 nan 8.240 nan 0.000 0.490 291 G N 0.000 108.769 108.800 -0.052 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 291 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925